GENERAL INFO

Title: piperalin_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432019
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H21Cl2NO2
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: -1748.28742561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7601 -0.6005 -2.2937 3.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9873 -138.9389 -141.4327 2.9440 0.1969 4.0516

JOB |

Energies

Energy Value Units
SCF Done: -1748.28742561 Eh
Zero-point correction 0.348881 Eh
Thermal correction to Energy 0.369003 Eh
Thermal correction to Enthalpy 0.369947 Eh
Thermal correction to Gibbs Free Energy 0.298602 Eh
Sum of electronic and zero-point Energies -1747.938545 Eh
Sum of electronic and thermal Energies -1747.918423 Eh
Sum of electronic and thermal Enthalpies -1747.917479 Eh
Sum of electronic and thermal Free Energies -1747.988823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7601 -0.6005 -2.2937 3.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9873 -138.9389 -141.4327 2.9440 0.1969 4.0516

JOB |

Energies

Energy Value Units
SCF Done: -1748.28742561 Eh

Energy Value Units
HF -1748.2874256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7601 -0.6005 -2.2937 3.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9873 -138.9389 -141.4327 2.9440 0.1969 4.0516

JOB |

Energies

Energy Value Units
SCF Done: -1748.28742561 Eh

Energy Value Units
HF -1748.2874256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7601 -0.6005 -2.2937 3.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9873 -138.9389 -141.4327 2.9440 0.1969 4.0516

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1748.35206392 Eh

Energy Value Units
HF -1748.3520639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6285 -0.6165 -2.2663 3.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6958 -138.5359 -141.2574 2.7231 0.3298 4.0077

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