GENERAL INFO

Title: 000090160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -769.906372615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2227 0.1698 -0.0897 0.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6436 -95.1271 -104.0303 2.5750 -0.9791 -3.6548

JOB |

Energies

Energy Value Units
SCF Done: -769.906378967 Eh
Zero-point correction 0.297216 Eh
Thermal correction to Energy 0.313197 Eh
Thermal correction to Enthalpy 0.314141 Eh
Thermal correction to Gibbs Free Energy 0.251416 Eh
Sum of electronic and zero-point Energies -769.609163 Eh
Sum of electronic and thermal Energies -769.593182 Eh
Sum of electronic and thermal Enthalpies -769.592238 Eh
Sum of electronic and thermal Free Energies -769.654963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2489 0.1450 -0.0637 0.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6820 -95.7964 -104.3605 3.8982 -1.3116 -3.0676

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