GENERAL INFO

Title: 000186926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -650.246242438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5616 -1.9788 -1.1583 4.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7558 -71.2497 -79.9460 -6.1722 -12.4874 -0.4020

JOB |

Energies

Energy Value Units
SCF Done: -650.246278731 Eh
Zero-point correction 0.195785 Eh
Thermal correction to Energy 0.209665 Eh
Thermal correction to Enthalpy 0.210609 Eh
Thermal correction to Gibbs Free Energy 0.153729 Eh
Sum of electronic and zero-point Energies -650.050494 Eh
Sum of electronic and thermal Energies -650.036614 Eh
Sum of electronic and thermal Enthalpies -650.035670 Eh
Sum of electronic and thermal Free Energies -650.092549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1920 -3.4072 1.2360 4.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7449 -78.4244 -79.0668 7.8576 -11.8204 6.1183

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