GENERAL INFO

Title: 000147504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -458.460364676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6212 3.6162 1.4988 3.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7055 -53.6490 -48.3668 0.2027 3.6449 -2.0544

JOB |

Energies

Energy Value Units
SCF Done: -458.460303516 Eh
Zero-point correction 0.132054 Eh
Thermal correction to Energy 0.140296 Eh
Thermal correction to Enthalpy 0.141240 Eh
Thermal correction to Gibbs Free Energy 0.099176 Eh
Sum of electronic and zero-point Energies -458.328249 Eh
Sum of electronic and thermal Energies -458.320007 Eh
Sum of electronic and thermal Enthalpies -458.319063 Eh
Sum of electronic and thermal Free Energies -458.361128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3034 -3.6589 1.4936 3.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8250 -52.8836 -48.3799 -0.2528 -3.5358 1.8071

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