GENERAL INFO

Title: 000086002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -543.744912306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2873 -2.9685 -1.6509 3.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2719 -84.8135 -82.4322 9.6173 3.7087 -3.6110

JOB |

Energies

Energy Value Units
SCF Done: -543.744830968 Eh
Zero-point correction 0.291709 Eh
Thermal correction to Energy 0.305612 Eh
Thermal correction to Enthalpy 0.306557 Eh
Thermal correction to Gibbs Free Energy 0.249296 Eh
Sum of electronic and zero-point Energies -543.453122 Eh
Sum of electronic and thermal Energies -543.439219 Eh
Sum of electronic and thermal Enthalpies -543.438274 Eh
Sum of electronic and thermal Free Energies -543.495535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0563 -3.4753 -0.0391 3.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1965 -89.0390 -80.0398 -10.1716 -1.5230 -0.0019

Report data Creative Commons License
This HTML file Creative Commons License