GENERAL INFO

Title: 000122934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -691.393991394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6030 -2.6092 0.5121 3.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0444 -90.2704 -94.6658 4.6587 -1.8356 -1.9360

JOB |

Energies

Energy Value Units
SCF Done: -691.394033401 Eh
Zero-point correction 0.240233 Eh
Thermal correction to Energy 0.254857 Eh
Thermal correction to Enthalpy 0.255801 Eh
Thermal correction to Gibbs Free Energy 0.195785 Eh
Sum of electronic and zero-point Energies -691.153800 Eh
Sum of electronic and thermal Energies -691.139176 Eh
Sum of electronic and thermal Enthalpies -691.138232 Eh
Sum of electronic and thermal Free Energies -691.198249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6125 -2.5774 0.6309 3.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5338 -89.9372 -95.4083 -4.3372 0.3944 -0.3038

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