GENERAL INFO

Title: 000223388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O2
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: -614.141280626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1068 1.3256 -0.2931 2.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7735 -76.7350 -84.5478 -8.0972 2.2765 -0.0396

JOB |

Energies

Energy Value Units
SCF Done: -614.141314448 Eh
Zero-point correction 0.208329 Eh
Thermal correction to Energy 0.220476 Eh
Thermal correction to Enthalpy 0.221420 Eh
Thermal correction to Gibbs Free Energy 0.169542 Eh
Sum of electronic and zero-point Energies -613.932986 Eh
Sum of electronic and thermal Energies -613.920839 Eh
Sum of electronic and thermal Enthalpies -613.919894 Eh
Sum of electronic and thermal Free Energies -613.971772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1203 1.3211 0.2064 2.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4229 -76.5189 -84.5585 8.0250 1.3064 -1.1007

Report data Creative Commons License
This HTML file Creative Commons License