GENERAL INFO

Title: 000186932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -611.938937232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2736 -3.6083 0.9364 4.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5936 -69.7163 -77.4003 0.8867 2.3098 -5.0993

JOB |

Energies

Energy Value Units
SCF Done: -611.938938319 Eh
Zero-point correction 0.177682 Eh
Thermal correction to Energy 0.189202 Eh
Thermal correction to Enthalpy 0.190146 Eh
Thermal correction to Gibbs Free Energy 0.140683 Eh
Sum of electronic and zero-point Energies -611.761257 Eh
Sum of electronic and thermal Energies -611.749736 Eh
Sum of electronic and thermal Enthalpies -611.748792 Eh
Sum of electronic and thermal Free Energies -611.798256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4633 3.5127 -0.8118 4.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4157 -69.1149 -77.5378 -1.8573 -1.9124 -5.1367

Report data Creative Commons License
This HTML file Creative Commons License