GENERAL INFO

Title: 000295963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O2
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: -615.317463016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7878 -1.5324 0.4309 1.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4523 -79.3720 -78.2547 3.6382 -2.2382 -3.2355

JOB |

Energies

Energy Value Units
SCF Done: -615.317433887 Eh
Zero-point correction 0.227749 Eh
Thermal correction to Energy 0.241846 Eh
Thermal correction to Enthalpy 0.242790 Eh
Thermal correction to Gibbs Free Energy 0.185915 Eh
Sum of electronic and zero-point Energies -615.089685 Eh
Sum of electronic and thermal Energies -615.075588 Eh
Sum of electronic and thermal Enthalpies -615.074644 Eh
Sum of electronic and thermal Free Energies -615.131519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7483 -1.6109 0.0068 1.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0685 -77.7810 -80.0322 -4.0105 -1.2090 3.0676

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