GENERAL INFO

Title: 000018274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15604
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: -650.274072270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0006 5.7267 5.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4341 -87.6279 -77.8262 -8.7124 -0.0011 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -650.274005200 Eh
Zero-point correction 0.198743 Eh
Thermal correction to Energy 0.211189 Eh
Thermal correction to Enthalpy 0.212133 Eh
Thermal correction to Gibbs Free Energy 0.160255 Eh
Sum of electronic and zero-point Energies -650.075262 Eh
Sum of electronic and thermal Energies -650.062816 Eh
Sum of electronic and thermal Enthalpies -650.061872 Eh
Sum of electronic and thermal Free Energies -650.113750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0006 5.7268 5.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7251 -88.3383 -78.8349 -7.7692 -0.0016 -0.0006

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