GENERAL INFO

Title: 000078175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53300
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: -458.531562275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7302 0.1334 -0.0012 5.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5325 -53.2958 -51.4816 -1.3066 -0.0034 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -458.531560196 Eh
Zero-point correction 0.129927 Eh
Thermal correction to Energy 0.138988 Eh
Thermal correction to Enthalpy 0.139932 Eh
Thermal correction to Gibbs Free Energy 0.096018 Eh
Sum of electronic and zero-point Energies -458.401634 Eh
Sum of electronic and thermal Energies -458.392572 Eh
Sum of electronic and thermal Enthalpies -458.391628 Eh
Sum of electronic and thermal Free Energies -458.435542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7316 0.0292 -0.0012 5.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2140 -53.3724 -51.4816 -1.2591 0.0038 -0.0014

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