GENERAL INFO

Title: 000074541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42076
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: -615.305239932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0665 -0.6954 -1.0117 1.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1530 -72.6683 -87.7907 2.9227 7.9932 -3.1365

JOB |

Energies

Energy Value Units
SCF Done: -615.305286547 Eh
Zero-point correction 0.228549 Eh
Thermal correction to Energy 0.241272 Eh
Thermal correction to Enthalpy 0.242217 Eh
Thermal correction to Gibbs Free Energy 0.188223 Eh
Sum of electronic and zero-point Energies -615.076738 Eh
Sum of electronic and thermal Energies -615.064014 Eh
Sum of electronic and thermal Enthalpies -615.063070 Eh
Sum of electronic and thermal Free Energies -615.117063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1078 -0.5199 -1.0712 1.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2605 -71.9599 -88.1237 1.3955 8.3034 -0.8348

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