GENERAL INFO

Title: 000095682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60734
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: -611.938176134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9213 -2.3889 -0.0053 3.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2510 -75.3992 -76.2620 4.9984 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -611.938175955 Eh
Zero-point correction 0.176943 Eh
Thermal correction to Energy 0.187972 Eh
Thermal correction to Enthalpy 0.188916 Eh
Thermal correction to Gibbs Free Energy 0.139328 Eh
Sum of electronic and zero-point Energies -611.761233 Eh
Sum of electronic and thermal Energies -611.750204 Eh
Sum of electronic and thermal Enthalpies -611.749260 Eh
Sum of electronic and thermal Free Energies -611.798848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9182 -2.3927 -0.0003 3.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9233 -75.6811 -76.2620 5.0305 -0.0069 0.0043

Report data Creative Commons License
This HTML file Creative Commons License