GENERAL INFO

Title: 000107731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -765.396927090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1230 -4.4697 0.0073 4.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4199 -92.6764 -100.5793 -19.0713 0.0237 0.0213

JOB |

Energies

Energy Value Units
SCF Done: -765.396930544 Eh
Zero-point correction 0.221839 Eh
Thermal correction to Energy 0.236192 Eh
Thermal correction to Enthalpy 0.237136 Eh
Thermal correction to Gibbs Free Energy 0.181200 Eh
Sum of electronic and zero-point Energies -765.175091 Eh
Sum of electronic and thermal Energies -765.160738 Eh
Sum of electronic and thermal Enthalpies -765.159794 Eh
Sum of electronic and thermal Free Energies -765.215730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1570 4.4534 -0.0073 4.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7209 -92.5335 -100.5795 19.0645 -0.0243 0.0220

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