GENERAL INFO

Title: 000010383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7638
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: -535.817316624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7964 -1.7314 0.0001 3.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4001 -65.3561 -68.3019 -9.3098 0.0007 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -535.817313380 Eh
Zero-point correction 0.164902 Eh
Thermal correction to Energy 0.175939 Eh
Thermal correction to Enthalpy 0.176883 Eh
Thermal correction to Gibbs Free Energy 0.128575 Eh
Sum of electronic and zero-point Energies -535.652412 Eh
Sum of electronic and thermal Energies -535.641375 Eh
Sum of electronic and thermal Enthalpies -535.640430 Eh
Sum of electronic and thermal Free Energies -535.688738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7781 -1.7606 0.0001 3.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3941 -65.6986 -68.3017 -9.2867 0.0007 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License