GENERAL INFO

Title: /GeomOpt_PBEPBE M18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322049
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: -2391.55283589 Eh

Energy Value Units
HF -2391.5528359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8581 -7.5283 5.2058 9.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4431 -260.2984 -245.1090 -0.0323 3.4120 17.2187

JOB |

Energies

Energy Value Units
SCF Done: -2400.92851267 Eh

Energy Value Units
HF -2400.9285127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9911 -6.1801 4.2123 7.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.9736 -252.6380 -240.4546 -1.9040 2.9759 14.5947

JOB |

Energies

Energy Value Units
SCF Done: -2400.92851267 Eh

Energy Value Units
HF -2400.9285127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9911 -6.1801 4.2123 7.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.9736 -252.6380 -240.4546 -1.9040 2.9759 14.5947

JOB |

Energies

Energy Value Units
SCF Done: -2400.95483667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1390 -6.5865 4.9809 8.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.0610 -255.6649 -242.3295 -1.0017 3.0997 15.3693

JOB |

Energies

Energy Value Units
SCF Done: -2400.95483667 Eh
Zero-point correction 0.580153 Eh
Thermal correction to Energy 0.620598 Eh
Thermal correction to Enthalpy 0.621542 Eh
Thermal correction to Gibbs Free Energy 0.506744 Eh
Sum of electronic and zero-point Energies -2400.374684 Eh
Sum of electronic and thermal Energies -2400.334238 Eh
Sum of electronic and thermal Enthalpies -2400.333294 Eh
Sum of electronic and thermal Free Energies -2400.448092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1390 -6.5865 4.9809 8.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.0610 -255.6649 -242.3295 -1.0017 3.0997 15.3693

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