GENERAL INFO

Title: 000062835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44142
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: -458.544318215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1508 1.6998 -0.1170 4.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1828 -58.2997 -51.9172 -5.5498 -0.9374 -0.6275

JOB |

Energies

Energy Value Units
SCF Done: -458.544285139 Eh
Zero-point correction 0.130981 Eh
Thermal correction to Energy 0.140185 Eh
Thermal correction to Enthalpy 0.141129 Eh
Thermal correction to Gibbs Free Energy 0.097170 Eh
Sum of electronic and zero-point Energies -458.413304 Eh
Sum of electronic and thermal Energies -458.404100 Eh
Sum of electronic and thermal Enthalpies -458.403156 Eh
Sum of electronic and thermal Free Energies -458.447115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0216 1.9859 -0.1198 4.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8353 -59.1023 -51.9181 -5.1745 -1.0582 -0.7969

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