GENERAL INFO

Title: dimethomorph_E_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399642
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H22ClNO4
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: -1629.68484184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8120 0.7821 -2.2824 3.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7510 -161.4750 -174.3377 7.0600 -3.2031 10.8883

JOB |

Energies

Energy Value Units
SCF Done: -1629.68484184 Eh
Zero-point correction 0.394746 Eh
Thermal correction to Energy 0.419596 Eh
Thermal correction to Enthalpy 0.420540 Eh
Thermal correction to Gibbs Free Energy 0.338239 Eh
Sum of electronic and zero-point Energies -1629.290096 Eh
Sum of electronic and thermal Energies -1629.265246 Eh
Sum of electronic and thermal Enthalpies -1629.264302 Eh
Sum of electronic and thermal Free Energies -1629.346603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8120 0.7821 -2.2824 3.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7511 -161.4750 -174.3377 7.0600 -3.2031 10.8883

JOB |

Energies

Energy Value Units
SCF Done: -1629.68484184 Eh

Energy Value Units
HF -1629.6848418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8120 0.7821 -2.2824 3.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7511 -161.4750 -174.3377 7.0600 -3.2031 10.8883

JOB |

Energies

Energy Value Units
SCF Done: -1629.68484184 Eh

Energy Value Units
HF -1629.6848418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8120 0.7821 -2.2824 3.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7511 -161.4750 -174.3377 7.0600 -3.2031 10.8883

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1629.77305581 Eh

Energy Value Units
HF -1629.7730558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8738 0.7361 -2.3238 3.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0676 -161.6755 -173.7408 6.6777 -2.9670 10.7374

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