GENERAL INFO

Title: 000084835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -572.699095052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0607 2.4817 -0.6638 2.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5176 -69.1735 -74.1649 4.9616 -2.7494 -2.5796

JOB |

Energies

Energy Value Units
SCF Done: -572.699070765 Eh
Zero-point correction 0.148465 Eh
Thermal correction to Energy 0.159685 Eh
Thermal correction to Enthalpy 0.160629 Eh
Thermal correction to Gibbs Free Energy 0.109624 Eh
Sum of electronic and zero-point Energies -572.550606 Eh
Sum of electronic and thermal Energies -572.539386 Eh
Sum of electronic and thermal Enthalpies -572.538442 Eh
Sum of electronic and thermal Free Energies -572.589447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9040 -2.1756 -1.4744 2.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6810 -71.6656 -73.0499 3.5857 2.0629 2.7982

Report data Creative Commons License
This HTML file Creative Commons License