GENERAL INFO

Title: 000150216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100091
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: -458.514430817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1843 2.1071 0.3051 2.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9605 -55.5713 -51.5506 0.4130 -0.4482 0.2765

JOB |

Energies

Energy Value Units
SCF Done: -458.514426827 Eh
Zero-point correction 0.129900 Eh
Thermal correction to Energy 0.139781 Eh
Thermal correction to Enthalpy 0.140725 Eh
Thermal correction to Gibbs Free Energy 0.093815 Eh
Sum of electronic and zero-point Energies -458.384527 Eh
Sum of electronic and thermal Energies -458.374646 Eh
Sum of electronic and thermal Enthalpies -458.373702 Eh
Sum of electronic and thermal Free Energies -458.420612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1745 -2.0928 0.3957 2.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9845 -55.6656 -51.5475 0.3032 0.4310 -0.0487

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