GENERAL INFO

Title: 000252527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159160
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: -614.106786939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8890 -78.2870 -87.3434 -3.3929 -0.0011 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -614.106752438 Eh
Zero-point correction 0.208072 Eh
Thermal correction to Energy 0.220337 Eh
Thermal correction to Enthalpy 0.221281 Eh
Thermal correction to Gibbs Free Energy 0.170060 Eh
Sum of electronic and zero-point Energies -613.898681 Eh
Sum of electronic and thermal Energies -613.886416 Eh
Sum of electronic and thermal Enthalpies -613.885471 Eh
Sum of electronic and thermal Free Energies -613.936692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2298 -77.9479 -87.3428 4.5138 -0.0011 0.0003

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