GENERAL INFO

Title: 000009348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -726.146440007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1263 -2.3191 0.6988 3.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5444 -94.5319 -90.8789 -7.5690 -0.3454 -2.5672

JOB |

Energies

Energy Value Units
SCF Done: -726.146437182 Eh
Zero-point correction 0.195416 Eh
Thermal correction to Energy 0.208604 Eh
Thermal correction to Enthalpy 0.209548 Eh
Thermal correction to Gibbs Free Energy 0.154465 Eh
Sum of electronic and zero-point Energies -725.951021 Eh
Sum of electronic and thermal Energies -725.937833 Eh
Sum of electronic and thermal Enthalpies -725.936889 Eh
Sum of electronic and thermal Free Energies -725.991972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1694 2.3563 0.2059 3.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1487 -92.0334 -93.0361 6.9251 2.3017 -3.3502

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