GENERAL INFO

Title: 000145619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -497.529948742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 1.7284 1.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8298 -55.7906 -60.6050 -2.3489 0.0019 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -497.529922736 Eh
Zero-point correction 0.146655 Eh
Thermal correction to Energy 0.155128 Eh
Thermal correction to Enthalpy 0.156072 Eh
Thermal correction to Gibbs Free Energy 0.113236 Eh
Sum of electronic and zero-point Energies -497.383268 Eh
Sum of electronic and thermal Energies -497.374795 Eh
Sum of electronic and thermal Enthalpies -497.373850 Eh
Sum of electronic and thermal Free Energies -497.416687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 1.7284 1.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9181 -55.7026 -60.7301 -1.6647 -0.0019 0.0002

Report data Creative Commons License
This HTML file Creative Commons License