GENERAL INFO

Title: 000080237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -496.587253743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2864 -1.3009 -0.0005 1.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0253 -55.5988 -59.1099 -2.9918 -0.0017 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -496.587262407 Eh
Zero-point correction 0.136309 Eh
Thermal correction to Energy 0.145780 Eh
Thermal correction to Enthalpy 0.146725 Eh
Thermal correction to Gibbs Free Energy 0.100824 Eh
Sum of electronic and zero-point Energies -496.450954 Eh
Sum of electronic and thermal Energies -496.441482 Eh
Sum of electronic and thermal Enthalpies -496.440538 Eh
Sum of electronic and thermal Free Energies -496.486438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3299 -1.2905 0.0004 1.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8795 -55.7056 -59.1102 2.7110 -0.0036 -0.0003

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