GENERAL INFO

Title: 000219273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O
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: -503.299822558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7282 0.0017 -1.3898 1.5691

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1752 -68.0461 -76.9561 -0.0102 -3.8705 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -503.299821698 Eh
Zero-point correction 0.239368 Eh
Thermal correction to Energy 0.252281 Eh
Thermal correction to Enthalpy 0.253225 Eh
Thermal correction to Gibbs Free Energy 0.199697 Eh
Sum of electronic and zero-point Energies -503.060454 Eh
Sum of electronic and thermal Energies -503.047541 Eh
Sum of electronic and thermal Enthalpies -503.046597 Eh
Sum of electronic and thermal Free Energies -503.100125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7409 -0.0015 1.3831 1.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2645 -68.0462 -77.0241 0.0121 3.5790 0.0007

Report data Creative Commons License
This HTML file Creative Commons License