GENERAL INFO

Title: 10c-trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328981
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C15H14O
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -654.041799114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5461 -0.7608 1.0436 2.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0015 -87.4609 -85.4240 -4.5670 6.7427 -2.9451

JOB |

Energies

Energy Value Units
SCF Done: -654.041799114 Eh
Zero-point correction 0.251224 Eh
Thermal correction to Energy 0.263798 Eh
Thermal correction to Enthalpy 0.264742 Eh
Thermal correction to Gibbs Free Energy 0.211345 Eh
Sum of electronic and zero-point Energies -653.790575 Eh
Sum of electronic and thermal Energies -653.778001 Eh
Sum of electronic and thermal Enthalpies -653.777057 Eh
Sum of electronic and thermal Free Energies -653.830454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5461 -0.7608 1.0436 2.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0015 -87.4609 -85.4240 -4.5670 6.7427 -2.9451

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