GENERAL INFO

Title: 000157578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94974
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: -614.122983116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7242 -0.8772 -0.3069 2.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4710 -72.2843 -87.0690 0.2845 -2.0046 0.4597

JOB |

Energies

Energy Value Units
SCF Done: -614.122928781 Eh
Zero-point correction 0.206714 Eh
Thermal correction to Energy 0.219633 Eh
Thermal correction to Enthalpy 0.220577 Eh
Thermal correction to Gibbs Free Energy 0.167818 Eh
Sum of electronic and zero-point Energies -613.916215 Eh
Sum of electronic and thermal Energies -613.903296 Eh
Sum of electronic and thermal Enthalpies -613.902352 Eh
Sum of electronic and thermal Free Energies -613.955111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6685 1.0788 -0.0387 2.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9038 -72.0689 -87.3002 -0.4004 -0.0652 -0.1146

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