GENERAL INFO

Title: 000070038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49412
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: -726.113950491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3089 -2.6280 -3.9962 4.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2126 -92.5728 -88.6528 -5.9856 2.5006 -2.7800

JOB |

Energies

Energy Value Units
SCF Done: -726.113920807 Eh
Zero-point correction 0.193746 Eh
Thermal correction to Energy 0.207394 Eh
Thermal correction to Enthalpy 0.208339 Eh
Thermal correction to Gibbs Free Energy 0.152574 Eh
Sum of electronic and zero-point Energies -725.920174 Eh
Sum of electronic and thermal Energies -725.906526 Eh
Sum of electronic and thermal Enthalpies -725.905582 Eh
Sum of electronic and thermal Free Energies -725.961347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0765 -4.6009 1.3402 4.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0236 -92.9147 -87.9443 4.7225 4.4021 -1.9651

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