GENERAL INFO

Title: 000187377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 4
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: -801.315393590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9445 -1.0859 0.0765 1.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5708 -87.5210 -104.9253 -8.4310 -5.6642 -5.4110

JOB |

Energies

Energy Value Units
SCF Done: -801.315411838 Eh
Zero-point correction 0.198902 Eh
Thermal correction to Energy 0.213505 Eh
Thermal correction to Enthalpy 0.214449 Eh
Thermal correction to Gibbs Free Energy 0.157167 Eh
Sum of electronic and zero-point Energies -801.116510 Eh
Sum of electronic and thermal Energies -801.101907 Eh
Sum of electronic and thermal Enthalpies -801.100963 Eh
Sum of electronic and thermal Free Energies -801.158245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9340 1.0929 0.1023 1.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9332 -87.8241 -104.0429 -9.0419 5.9002 5.9048

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