GENERAL INFO

Title: 000061054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -573.885909063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4519 -1.4625 -0.3563 3.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0939 -62.9596 -71.8472 -8.0368 5.1938 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -573.885922141 Eh
Zero-point correction 0.170932 Eh
Thermal correction to Energy 0.182610 Eh
Thermal correction to Enthalpy 0.183554 Eh
Thermal correction to Gibbs Free Energy 0.130890 Eh
Sum of electronic and zero-point Energies -573.714991 Eh
Sum of electronic and thermal Energies -573.703313 Eh
Sum of electronic and thermal Enthalpies -573.702368 Eh
Sum of electronic and thermal Free Energies -573.755032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4821 -1.3757 0.4045 3.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7622 -63.4198 -71.8081 8.3590 4.8736 -0.4011

Report data Creative Commons License
This HTML file Creative Commons License