GENERAL INFO

Title: 000173489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -618.925329146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2034 -0.0636 1.7913 2.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2786 -84.3066 -88.9948 -1.6570 -7.9560 1.8051

JOB |

Energies

Energy Value Units
SCF Done: -618.925229658 Eh
Zero-point correction 0.296733 Eh
Thermal correction to Energy 0.310684 Eh
Thermal correction to Enthalpy 0.311628 Eh
Thermal correction to Gibbs Free Energy 0.256599 Eh
Sum of electronic and zero-point Energies -618.628497 Eh
Sum of electronic and thermal Energies -618.614545 Eh
Sum of electronic and thermal Enthalpies -618.613601 Eh
Sum of electronic and thermal Free Energies -618.668630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2694 -0.2513 1.7284 2.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2067 -85.3371 -88.1391 -1.3657 8.4451 0.5709

Report data Creative Commons License
This HTML file Creative Commons License