GENERAL INFO

Title: pyrimorph_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399546
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H25ClN2O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1573.92093818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3144 -1.3174 -1.6183 3.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0826 -189.0833 -169.3640 5.7720 -2.9184 10.6642

JOB |

Energies

Energy Value Units
SCF Done: -1573.92093818 Eh
Zero-point correction 0.430262 Eh
Thermal correction to Energy 0.455261 Eh
Thermal correction to Enthalpy 0.456205 Eh
Thermal correction to Gibbs Free Energy 0.373628 Eh
Sum of electronic and zero-point Energies -1573.490676 Eh
Sum of electronic and thermal Energies -1573.465677 Eh
Sum of electronic and thermal Enthalpies -1573.464733 Eh
Sum of electronic and thermal Free Energies -1573.547310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3144 -1.3174 -1.6183 3.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0826 -189.0833 -169.3640 5.7720 -2.9184 10.6642

JOB |

Energies

Energy Value Units
SCF Done: -1573.92093818 Eh

Energy Value Units
HF -1573.9209382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3144 -1.3174 -1.6183 3.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0826 -189.0833 -169.3640 5.7720 -2.9184 10.6642

JOB |

Energies

Energy Value Units
SCF Done: -1573.92093818 Eh

Energy Value Units
HF -1573.9209382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3144 -1.3174 -1.6183 3.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0826 -189.0833 -169.3640 5.7720 -2.9184 10.6642

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1574.00160899 Eh

Energy Value Units
HF -1574.001609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2090 -1.2161 -1.6206 3.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3967 -188.1597 -169.0120 5.3072 -2.4178 10.4718

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