GENERAL INFO

Title: 000179152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110273
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: -615.268116852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8781 -0.1055 -1.3193 1.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2291 -80.2594 -80.2482 -1.1430 -0.6505 0.0989

JOB |

Energies

Energy Value Units
SCF Done: -615.268122753 Eh
Zero-point correction 0.229419 Eh
Thermal correction to Energy 0.242028 Eh
Thermal correction to Enthalpy 0.242972 Eh
Thermal correction to Gibbs Free Energy 0.189561 Eh
Sum of electronic and zero-point Energies -615.038704 Eh
Sum of electronic and thermal Energies -615.026095 Eh
Sum of electronic and thermal Enthalpies -615.025151 Eh
Sum of electronic and thermal Free Energies -615.078562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8901 0.0590 1.3141 1.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3800 -80.1717 -80.0770 1.2554 0.6615 0.1265

Report data Creative Commons License
This HTML file Creative Commons License