GENERAL INFO

Title: 000083225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -659.343013025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4943 -1.8545 -3.9730 4.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6350 -94.8768 -94.9749 -0.9357 -15.4974 -1.0560

JOB |

Energies

Energy Value Units
SCF Done: -659.342954736 Eh
Zero-point correction 0.341406 Eh
Thermal correction to Energy 0.360482 Eh
Thermal correction to Enthalpy 0.361426 Eh
Thermal correction to Gibbs Free Energy 0.291219 Eh
Sum of electronic and zero-point Energies -659.001549 Eh
Sum of electronic and thermal Energies -658.982473 Eh
Sum of electronic and thermal Enthalpies -658.981528 Eh
Sum of electronic and thermal Free Energies -659.051736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4604 -2.3234 3.7227 4.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1668 -94.9583 -95.9786 3.0243 -15.8804 0.8859

Report data Creative Commons License
This HTML file Creative Commons License