GENERAL INFO

Title: 000165299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103877
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: -801.249531640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3644 5.0653 -0.1777 7.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6056 -88.5803 -99.8654 18.2634 -2.0018 -0.2149

JOB |

Energies

Energy Value Units
SCF Done: -801.249565672 Eh
Zero-point correction 0.198479 Eh
Thermal correction to Energy 0.212948 Eh
Thermal correction to Enthalpy 0.213892 Eh
Thermal correction to Gibbs Free Energy 0.156758 Eh
Sum of electronic and zero-point Energies -801.051087 Eh
Sum of electronic and thermal Energies -801.036618 Eh
Sum of electronic and thermal Enthalpies -801.035674 Eh
Sum of electronic and thermal Free Energies -801.092808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7699 -5.6318 0.0141 7.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9889 -92.1588 -99.8927 -18.2648 -0.0150 0.0366

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