GENERAL INFO

Title: 000109705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 1
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: -542.559101399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5879 -0.8383 -0.0026 1.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2986 -71.5119 -83.5267 -5.2622 0.0102 -0.1114

JOB |

Energies

Energy Value Units
SCF Done: -542.559030226 Eh
Zero-point correction 0.267394 Eh
Thermal correction to Energy 0.281964 Eh
Thermal correction to Enthalpy 0.282908 Eh
Thermal correction to Gibbs Free Energy 0.226287 Eh
Sum of electronic and zero-point Energies -542.291637 Eh
Sum of electronic and thermal Energies -542.277066 Eh
Sum of electronic and thermal Enthalpies -542.276122 Eh
Sum of electronic and thermal Free Energies -542.332743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6316 -0.8063 -0.0145 1.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9165 -70.8732 -83.5285 -4.8906 -0.0370 0.0186

Report data Creative Commons License
This HTML file Creative Commons License