GENERAL INFO

Title: 000275729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173448
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: -614.135437246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0464 -1.1355 -0.0106 4.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4824 -78.0760 -84.6941 -6.4861 0.2254 -0.1422

JOB |

Energies

Energy Value Units
SCF Done: -614.135433962 Eh
Zero-point correction 0.207829 Eh
Thermal correction to Energy 0.219476 Eh
Thermal correction to Enthalpy 0.220420 Eh
Thermal correction to Gibbs Free Energy 0.168923 Eh
Sum of electronic and zero-point Energies -613.927605 Eh
Sum of electronic and thermal Energies -613.915958 Eh
Sum of electronic and thermal Enthalpies -613.915014 Eh
Sum of electronic and thermal Free Energies -613.966511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0557 -1.1015 0.0045 4.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2039 -78.0715 -84.6983 -6.6361 0.0053 0.0062

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