GENERAL INFO

Title: 000077533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -688.068745571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6944 2.1222 -0.0004 3.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2022 -82.2828 -84.5728 5.5679 -0.0013 -0.0106

JOB |

Energies

Energy Value Units
SCF Done: -688.068744584 Eh
Zero-point correction 0.188456 Eh
Thermal correction to Energy 0.200647 Eh
Thermal correction to Enthalpy 0.201592 Eh
Thermal correction to Gibbs Free Energy 0.150405 Eh
Sum of electronic and zero-point Energies -687.880289 Eh
Sum of electronic and thermal Energies -687.868097 Eh
Sum of electronic and thermal Enthalpies -687.867153 Eh
Sum of electronic and thermal Free Energies -687.918340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6988 -2.1165 0.0021 3.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7499 -82.1901 -84.5728 5.3843 -0.0057 0.0077

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