GENERAL INFO

Title: 000109113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -501.122638518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7780 -1.4873 0.6120 1.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9100 -69.7238 -66.4969 2.4462 0.7664 3.3496

JOB |

Energies

Energy Value Units
SCF Done: -501.122639227 Eh
Zero-point correction 0.208108 Eh
Thermal correction to Energy 0.221540 Eh
Thermal correction to Enthalpy 0.222484 Eh
Thermal correction to Gibbs Free Energy 0.167072 Eh
Sum of electronic and zero-point Energies -500.914532 Eh
Sum of electronic and thermal Energies -500.901100 Eh
Sum of electronic and thermal Enthalpies -500.900155 Eh
Sum of electronic and thermal Free Energies -500.955567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8478 1.4025 0.7110 1.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5928 -71.4317 -65.4124 -0.4617 -1.7476 -2.4376

Report data Creative Commons License
This HTML file Creative Commons License