GENERAL INFO

Title: 000011370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7273
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: -534.652048900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1424 0.4603 0.0680 3.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4542 -57.7875 -66.4362 8.2800 0.0654 0.1172

JOB |

Energies

Energy Value Units
SCF Done: -534.652089719 Eh
Zero-point correction 0.143659 Eh
Thermal correction to Energy 0.153667 Eh
Thermal correction to Enthalpy 0.154611 Eh
Thermal correction to Gibbs Free Energy 0.107480 Eh
Sum of electronic and zero-point Energies -534.508430 Eh
Sum of electronic and thermal Energies -534.498423 Eh
Sum of electronic and thermal Enthalpies -534.497479 Eh
Sum of electronic and thermal Free Energies -534.544609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8497 1.4037 0.0156 3.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1568 -61.9026 -66.4382 -4.9538 0.0041 -0.0623

Report data Creative Commons License
This HTML file Creative Commons License