GENERAL INFO

Title: 11c-cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328974
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C16H16O
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: -693.283230743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8052 -1.8922 1.4925 2.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0892 -90.3371 -97.3480 -7.4934 7.8711 -1.1064

JOB |

Energies

Energy Value Units
SCF Done: -693.283230743 Eh
Zero-point correction 0.280730 Eh
Thermal correction to Energy 0.294267 Eh
Thermal correction to Enthalpy 0.295211 Eh
Thermal correction to Gibbs Free Energy 0.240297 Eh
Sum of electronic and zero-point Energies -693.002500 Eh
Sum of electronic and thermal Energies -692.988964 Eh
Sum of electronic and thermal Enthalpies -692.988020 Eh
Sum of electronic and thermal Free Energies -693.042934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8052 -1.8922 1.4925 2.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0891 -90.3371 -97.3480 -7.4934 7.8711 -1.1064

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