GENERAL INFO

Title: 000074711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41919
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: -496.541975533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0059 1.4303 -1.9557 5.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9306 -52.4258 -59.6497 -3.1584 -2.2153 1.2051

JOB |

Energies

Energy Value Units
SCF Done: -496.541972655 Eh
Zero-point correction 0.136118 Eh
Thermal correction to Energy 0.146093 Eh
Thermal correction to Enthalpy 0.147037 Eh
Thermal correction to Gibbs Free Energy 0.099493 Eh
Sum of electronic and zero-point Energies -496.405854 Eh
Sum of electronic and thermal Energies -496.395880 Eh
Sum of electronic and thermal Enthalpies -496.394936 Eh
Sum of electronic and thermal Free Energies -496.442480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0180 1.4980 1.8724 5.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2590 -52.4035 -59.6613 3.2096 -2.0463 -1.2519

Report data Creative Commons License
This HTML file Creative Commons License