GENERAL INFO

Title: 10c-cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328982
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: -654.043722617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3684 -0.8467 -1.2339 2.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3186 -89.7227 -82.5888 1.5537 -4.7266 0.5021

JOB |

Energies

Energy Value Units
SCF Done: -654.043722617 Eh
Zero-point correction 0.251565 Eh
Thermal correction to Energy 0.263898 Eh
Thermal correction to Enthalpy 0.264842 Eh
Thermal correction to Gibbs Free Energy 0.212463 Eh
Sum of electronic and zero-point Energies -653.792158 Eh
Sum of electronic and thermal Energies -653.779825 Eh
Sum of electronic and thermal Enthalpies -653.778880 Eh
Sum of electronic and thermal Free Energies -653.831259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3684 -0.8467 -1.2339 2.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3186 -89.7228 -82.5888 1.5537 -4.7266 0.5021

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