GENERAL INFO

Title: 000094525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 3
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: -841.472935802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0402 3.4806 -1.6535 3.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9347 -110.1221 -114.4480 -9.2802 4.6786 -1.9774

JOB |

Energies

Energy Value Units
SCF Done: -841.472909903 Eh
Zero-point correction 0.234991 Eh
Thermal correction to Energy 0.250578 Eh
Thermal correction to Enthalpy 0.251522 Eh
Thermal correction to Gibbs Free Energy 0.190440 Eh
Sum of electronic and zero-point Energies -841.237919 Eh
Sum of electronic and thermal Energies -841.222332 Eh
Sum of electronic and thermal Enthalpies -841.221388 Eh
Sum of electronic and thermal Free Energies -841.282470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0922 3.8524 -0.0238 3.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2046 -108.8198 -115.1887 -10.4976 0.0430 0.2995

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