GENERAL INFO

Title: 000029854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -497.728356807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1384 -2.8343 -1.9480 3.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6869 -59.6800 -59.0642 -0.2739 -0.2236 -2.4829

JOB |

Energies

Energy Value Units
SCF Done: -497.728352664 Eh
Zero-point correction 0.156891 Eh
Thermal correction to Energy 0.168012 Eh
Thermal correction to Enthalpy 0.168956 Eh
Thermal correction to Gibbs Free Energy 0.118071 Eh
Sum of electronic and zero-point Energies -497.571461 Eh
Sum of electronic and thermal Energies -497.560341 Eh
Sum of electronic and thermal Enthalpies -497.559397 Eh
Sum of electronic and thermal Free Energies -497.610281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2024 3.1395 1.3493 3.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4956 -61.5192 -57.1529 -0.1269 -0.0225 -1.2087

Report data Creative Commons License
This HTML file Creative Commons License