GENERAL INFO

Title: 000247393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150021
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: -496.611574881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1689 -2.5452 -0.0626 3.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2934 -56.8316 -56.4380 0.9669 0.3672 -0.1527

JOB |

Energies

Energy Value Units
SCF Done: -496.611583975 Eh
Zero-point correction 0.136653 Eh
Thermal correction to Energy 0.146641 Eh
Thermal correction to Enthalpy 0.147585 Eh
Thermal correction to Gibbs Free Energy 0.100139 Eh
Sum of electronic and zero-point Energies -496.474931 Eh
Sum of electronic and thermal Energies -496.464943 Eh
Sum of electronic and thermal Enthalpies -496.463999 Eh
Sum of electronic and thermal Free Energies -496.511445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2648 -2.4612 -0.0016 3.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4285 -56.9028 -56.4108 1.2059 -0.0068 -0.0026

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