GENERAL INFO

Title: 000188583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -498.701772457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9649 0.8763 0.9892 2.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0082 -73.3997 -57.8121 -6.0319 2.7485 2.2595

JOB |

Energies

Energy Value Units
SCF Done: -498.701772717 Eh
Zero-point correction 0.167529 Eh
Thermal correction to Energy 0.177559 Eh
Thermal correction to Enthalpy 0.178504 Eh
Thermal correction to Gibbs Free Energy 0.130870 Eh
Sum of electronic and zero-point Energies -498.534244 Eh
Sum of electronic and thermal Energies -498.524213 Eh
Sum of electronic and thermal Enthalpies -498.523269 Eh
Sum of electronic and thermal Free Energies -498.570903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0641 0.7235 0.9079 2.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4468 -74.2551 -58.3865 -4.5984 2.8348 3.7763

Report data Creative Commons License
This HTML file Creative Commons License