GENERAL INFO

Title: /GeomOpt_PBEPBE M24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322043
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ekeli, Jonas B.
Formula: C31H38Cl2N2ORu
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: -2392.71869307 Eh

Energy Value Units
HF -2392.7186931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7918 7.9727 4.4754 9.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.7959 -264.6698 -239.9992 -9.3105 -1.0836 -14.5042

JOB |

Energies

Energy Value Units
SCF Done: -2402.12248895 Eh

Energy Value Units
HF -2402.122489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7152 6.6769 3.6358 7.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9588 -256.6238 -236.6158 -5.8258 -0.8959 -12.8801

JOB |

Energies

Energy Value Units
SCF Done: -2402.12248895 Eh

Energy Value Units
HF -2402.122489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7152 6.6769 3.6358 7.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9588 -256.6238 -236.6158 -5.8257 -0.8959 -12.8801

JOB |

Energies

Energy Value Units
SCF Done: -2402.14734153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3010 6.9972 4.3339 8.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5977 -260.0871 -237.7031 -7.0921 -1.8380 -13.3457

JOB |

Energies

Energy Value Units
SCF Done: -2402.14734153 Eh
Zero-point correction 0.602594 Eh
Thermal correction to Energy 0.643633 Eh
Thermal correction to Enthalpy 0.644577 Eh
Thermal correction to Gibbs Free Energy 0.528948 Eh
Sum of electronic and zero-point Energies -2401.544748 Eh
Sum of electronic and thermal Energies -2401.503709 Eh
Sum of electronic and thermal Enthalpies -2401.502765 Eh
Sum of electronic and thermal Free Energies -2401.618394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3010 6.9972 4.3339 8.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5977 -260.0871 -237.7031 -7.0922 -1.8380 -13.3457

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