GENERAL INFO

Title: 000234736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137974
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: -615.301196188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3637 -0.9009 -1.2769 1.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6756 -85.4942 -83.4654 -2.8135 -2.4446 2.8695

JOB |

Energies

Energy Value Units
SCF Done: -615.301207636 Eh
Zero-point correction 0.226908 Eh
Thermal correction to Energy 0.241152 Eh
Thermal correction to Enthalpy 0.242096 Eh
Thermal correction to Gibbs Free Energy 0.184540 Eh
Sum of electronic and zero-point Energies -615.074300 Eh
Sum of electronic and thermal Energies -615.060056 Eh
Sum of electronic and thermal Enthalpies -615.059112 Eh
Sum of electronic and thermal Free Energies -615.116668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4137 1.5503 0.0102 1.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9417 -80.9561 -87.5548 -4.2386 -0.0503 -0.0515

Report data Creative Commons License
This HTML file Creative Commons License