GENERAL INFO

Title: 000080248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -535.849220090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8230 -1.6666 -0.0010 1.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9784 -60.5285 -65.1069 -3.1655 -0.0050 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -535.849220115 Eh
Zero-point correction 0.163607 Eh
Thermal correction to Energy 0.174823 Eh
Thermal correction to Enthalpy 0.175767 Eh
Thermal correction to Gibbs Free Energy 0.126137 Eh
Sum of electronic and zero-point Energies -535.685613 Eh
Sum of electronic and thermal Energies -535.674397 Eh
Sum of electronic and thermal Enthalpies -535.673453 Eh
Sum of electronic and thermal Free Energies -535.723083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8294 -1.6634 0.0010 1.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9388 -60.5235 -65.1069 3.1233 -0.0040 -0.0018

Report data Creative Commons License
This HTML file Creative Commons License