GENERAL INFO

Title: 000299495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8O3
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: -762.982626300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0707 3.8019 -0.0135 8.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3441 -83.4921 -99.9599 3.9325 0.0658 0.0162

JOB |

Energies

Energy Value Units
SCF Done: -762.982627769 Eh
Zero-point correction 0.179002 Eh
Thermal correction to Energy 0.191859 Eh
Thermal correction to Enthalpy 0.192803 Eh
Thermal correction to Gibbs Free Energy 0.139545 Eh
Sum of electronic and zero-point Energies -762.803626 Eh
Sum of electronic and thermal Energies -762.790769 Eh
Sum of electronic and thermal Enthalpies -762.789824 Eh
Sum of electronic and thermal Free Energies -762.843082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0896 -3.7616 -0.0135 8.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8755 -83.6184 -99.9598 3.8709 -0.0643 -0.0151

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