GENERAL INFO

Title: 000235460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137314
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: -614.139612281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8158 0.0001 0.0007 1.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8453 -75.0807 -87.3770 0.0005 -0.0015 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -614.139612280 Eh
Zero-point correction 0.206370 Eh
Thermal correction to Energy 0.219229 Eh
Thermal correction to Enthalpy 0.220173 Eh
Thermal correction to Gibbs Free Energy 0.168352 Eh
Sum of electronic and zero-point Energies -613.933242 Eh
Sum of electronic and thermal Energies -613.920384 Eh
Sum of electronic and thermal Enthalpies -613.919439 Eh
Sum of electronic and thermal Free Energies -613.971261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8158 0.0000 0.0007 1.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6949 -75.0807 -87.3770 0.0000 0.0016 0.0013

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