GENERAL INFO

Title: 000047625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -534.625860450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6413 1.6242 -0.1117 3.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4382 -61.8888 -66.2946 -9.4777 1.0789 -0.3230

JOB |

Energies

Energy Value Units
SCF Done: -534.625874862 Eh
Zero-point correction 0.143423 Eh
Thermal correction to Energy 0.153086 Eh
Thermal correction to Enthalpy 0.154031 Eh
Thermal correction to Gibbs Free Energy 0.108549 Eh
Sum of electronic and zero-point Energies -534.482452 Eh
Sum of electronic and thermal Energies -534.472788 Eh
Sum of electronic and thermal Enthalpies -534.471844 Eh
Sum of electronic and thermal Free Energies -534.517326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5758 1.7672 0.0083 3.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7316 -62.3544 -66.3214 -9.2492 0.0335 0.0074

Report data Creative Commons License
This HTML file Creative Commons License