GENERAL INFO

Title: 000223808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8O3
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: -496.582002396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7156 -0.9558 -0.6332 2.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9682 -58.1036 -59.7021 9.7471 -3.0190 -0.3285

JOB |

Energies

Energy Value Units
SCF Done: -496.582007704 Eh
Zero-point correction 0.137706 Eh
Thermal correction to Energy 0.146998 Eh
Thermal correction to Enthalpy 0.147943 Eh
Thermal correction to Gibbs Free Energy 0.103244 Eh
Sum of electronic and zero-point Energies -496.444301 Eh
Sum of electronic and thermal Energies -496.435009 Eh
Sum of electronic and thermal Enthalpies -496.434065 Eh
Sum of electronic and thermal Free Energies -496.478764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7833 0.9102 0.4988 2.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7785 -57.7143 -60.0693 -9.8943 2.7121 0.3747

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