GENERAL INFO

Title: 000077894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -615.227116917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5560 0.0001 0.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3139 -77.7360 -86.2484 0.0010 1.6852 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -615.227122380 Eh
Zero-point correction 0.226067 Eh
Thermal correction to Energy 0.240445 Eh
Thermal correction to Enthalpy 0.241390 Eh
Thermal correction to Gibbs Free Energy 0.183185 Eh
Sum of electronic and zero-point Energies -615.001056 Eh
Sum of electronic and thermal Energies -614.986677 Eh
Sum of electronic and thermal Enthalpies -614.985733 Eh
Sum of electronic and thermal Free Energies -615.043938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5560 0.0000 0.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2302 -77.6971 -86.3313 0.0001 -1.0488 0.0000

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