GENERAL INFO

Title: /GeomOpt_PBEPBE M17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322050
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C31H36Cl2N2ORu
Calculation type: Geometry optimization Minimum
Method(s): RHF RPBEPBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2391.57823382 Eh

Energy Value Units
HF -2391.5782338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6644 -0.3212 1.4709 2.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1119 -253.8361 -220.3376 10.5619 -4.4849 17.4805

JOB |

Energies

Energy Value Units
SCF Done: -2400.94420268 Eh

Energy Value Units
HF -2400.9442027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2653 -0.4501 0.8598 1.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4490 -248.0682 -219.9021 9.1597 -4.5950 14.8095

JOB |

Energies

Energy Value Units
SCF Done: -2400.94420268 Eh

Energy Value Units
HF -2400.9442027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2653 -0.4501 0.8598 1.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4490 -248.0682 -219.9021 9.1597 -4.5950 14.8095

JOB |

Energies

Energy Value Units
SCF Done: -2400.97045565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7418 -0.3227 0.8604 1.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.3947 -247.6546 -221.8977 9.1199 -5.2280 15.5629

JOB |

Energies

Energy Value Units
SCF Done: -2400.97045565 Eh
Zero-point correction 0.579823 Eh
Thermal correction to Energy 0.620682 Eh
Thermal correction to Enthalpy 0.621627 Eh
Thermal correction to Gibbs Free Energy 0.503735 Eh
Sum of electronic and zero-point Energies -2400.390632 Eh
Sum of electronic and thermal Energies -2400.349773 Eh
Sum of electronic and thermal Enthalpies -2400.348829 Eh
Sum of electronic and thermal Free Energies -2400.466720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7418 -0.3227 0.8604 1.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.3948 -247.6546 -221.8977 9.1199 -5.2280 15.5629

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