GENERAL INFO

Title: 000278598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O3
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: -573.901571259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6041 3.7588 -3.5955 6.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7714 -74.6648 -66.3384 1.6057 -4.7639 4.4456

JOB |

Energies

Energy Value Units
SCF Done: -573.901557053 Eh
Zero-point correction 0.172974 Eh
Thermal correction to Energy 0.183043 Eh
Thermal correction to Enthalpy 0.183987 Eh
Thermal correction to Gibbs Free Energy 0.137105 Eh
Sum of electronic and zero-point Energies -573.728583 Eh
Sum of electronic and thermal Energies -573.718515 Eh
Sum of electronic and thermal Enthalpies -573.717570 Eh
Sum of electronic and thermal Free Energies -573.764452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4634 -3.8949 3.5894 6.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7042 -74.9185 -66.3835 -1.9710 4.4437 4.8224

Report data Creative Commons License
This HTML file Creative Commons License