GENERAL INFO

Title: 000238676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O2
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: -652.209618483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5454 0.1476 1.3562 1.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1300 -78.6503 -95.6641 0.8459 5.8043 2.4755

JOB |

Energies

Energy Value Units
SCF Done: -652.209527086 Eh
Zero-point correction 0.214044 Eh
Thermal correction to Energy 0.226941 Eh
Thermal correction to Enthalpy 0.227885 Eh
Thermal correction to Gibbs Free Energy 0.171663 Eh
Sum of electronic and zero-point Energies -651.995483 Eh
Sum of electronic and thermal Energies -651.982587 Eh
Sum of electronic and thermal Enthalpies -651.981642 Eh
Sum of electronic and thermal Free Energies -652.037864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5335 0.4689 1.2858 1.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8373 -78.5046 -95.9508 2.0940 5.1283 -1.7544

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