GENERAL INFO

Title: 000095782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -614.100490589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0318 2.6032 3.0811 5.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9000 -76.7024 -84.9457 -2.7227 -3.5836 0.9292

JOB |

Energies

Energy Value Units
SCF Done: -614.100533362 Eh
Zero-point correction 0.204319 Eh
Thermal correction to Energy 0.218100 Eh
Thermal correction to Enthalpy 0.219044 Eh
Thermal correction to Gibbs Free Energy 0.162661 Eh
Sum of electronic and zero-point Energies -613.896215 Eh
Sum of electronic and thermal Energies -613.882433 Eh
Sum of electronic and thermal Enthalpies -613.881489 Eh
Sum of electronic and thermal Free Energies -613.937872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2954 3.2323 2.0370 5.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4183 -76.5680 -84.6773 -3.1738 -2.5010 -2.0757

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