GENERAL INFO

Title: 000040975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -534.640179753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4791 -5.9003 0.1989 6.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5961 -59.7359 -65.9568 3.0501 -3.4226 5.3569

JOB |

Energies

Energy Value Units
SCF Done: -534.640219816 Eh
Zero-point correction 0.143226 Eh
Thermal correction to Energy 0.153284 Eh
Thermal correction to Enthalpy 0.154229 Eh
Thermal correction to Gibbs Free Energy 0.107812 Eh
Sum of electronic and zero-point Energies -534.496994 Eh
Sum of electronic and thermal Energies -534.486935 Eh
Sum of electronic and thermal Enthalpies -534.485991 Eh
Sum of electronic and thermal Free Energies -534.532408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0170 5.9711 1.1313 6.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6633 -57.0936 -67.0622 1.1568 3.7096 -3.9186

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