GENERAL INFO

Title: 000150215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -457.318438787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9128 -2.4299 0.0040 3.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3386 -52.6811 -53.4493 -0.8645 0.0259 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -457.318438853 Eh
Zero-point correction 0.107010 Eh
Thermal correction to Energy 0.116223 Eh
Thermal correction to Enthalpy 0.117167 Eh
Thermal correction to Gibbs Free Energy 0.071865 Eh
Sum of electronic and zero-point Energies -457.211429 Eh
Sum of electronic and thermal Energies -457.202216 Eh
Sum of electronic and thermal Enthalpies -457.201272 Eh
Sum of electronic and thermal Free Energies -457.246573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9273 -2.4123 0.0031 3.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7044 -52.7421 -53.4493 -0.9660 0.0245 0.0041

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