GENERAL INFO

Title: 000089177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -647.843890720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8111 -0.5594 0.0126 3.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5822 -74.1315 -75.8968 -21.4606 -0.0609 0.0914

JOB |

Energies

Energy Value Units
SCF Done: -647.843889851 Eh
Zero-point correction 0.152398 Eh
Thermal correction to Energy 0.164336 Eh
Thermal correction to Enthalpy 0.165280 Eh
Thermal correction to Gibbs Free Energy 0.112427 Eh
Sum of electronic and zero-point Energies -647.691492 Eh
Sum of electronic and thermal Energies -647.679554 Eh
Sum of electronic and thermal Enthalpies -647.678610 Eh
Sum of electronic and thermal Free Energies -647.731463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8132 -0.5450 -0.0125 3.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2289 -74.3207 -75.8973 21.3405 0.0057 -0.0965

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