GENERAL INFO

Title: 000138378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 2
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: -535.556282656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1416 -1.8097 0.2327 2.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4249 -67.6994 -71.9755 -8.4958 0.2323 0.0866

JOB |

Energies

Energy Value Units
SCF Done: -535.556283160 Eh
Zero-point correction 0.149287 Eh
Thermal correction to Energy 0.160586 Eh
Thermal correction to Enthalpy 0.161530 Eh
Thermal correction to Gibbs Free Energy 0.110068 Eh
Sum of electronic and zero-point Energies -535.406996 Eh
Sum of electronic and thermal Energies -535.395698 Eh
Sum of electronic and thermal Enthalpies -535.394753 Eh
Sum of electronic and thermal Free Energies -535.446215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1337 -1.8338 0.0033 2.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6401 -67.7801 -71.9351 -8.0704 -0.0015 -0.0115

Report data Creative Commons License
This HTML file Creative Commons License