GENERAL INFO

Title: 000099835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63188
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: -650.275625094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3848 -0.0676 1.4214 1.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3106 -69.0636 -79.2457 -3.8537 1.2924 2.5880

JOB |

Energies

Energy Value Units
SCF Done: -650.275607207 Eh
Zero-point correction 0.200830 Eh
Thermal correction to Energy 0.212444 Eh
Thermal correction to Enthalpy 0.213388 Eh
Thermal correction to Gibbs Free Energy 0.161676 Eh
Sum of electronic and zero-point Energies -650.074778 Eh
Sum of electronic and thermal Energies -650.063163 Eh
Sum of electronic and thermal Enthalpies -650.062219 Eh
Sum of electronic and thermal Free Energies -650.113931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3789 -0.0669 -1.4271 1.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2412 -68.8651 -79.5499 3.9385 -1.5400 1.7697

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