GENERAL INFO

Title: 000138005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70552
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: -765.395042585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2961 -2.1344 0.2690 2.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5686 -103.5078 -96.4413 4.7452 -1.3470 -2.0862

JOB |

Energies

Energy Value Units
SCF Done: -765.395009448 Eh
Zero-point correction 0.222508 Eh
Thermal correction to Energy 0.236859 Eh
Thermal correction to Enthalpy 0.237804 Eh
Thermal correction to Gibbs Free Energy 0.177744 Eh
Sum of electronic and zero-point Energies -765.172502 Eh
Sum of electronic and thermal Energies -765.158150 Eh
Sum of electronic and thermal Enthalpies -765.157206 Eh
Sum of electronic and thermal Free Energies -765.217266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2599 -2.1038 0.5424 2.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5431 -101.1094 -98.8937 -4.6343 0.8660 3.8054

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