GENERAL INFO

Title: 000118183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -658.138171630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9389 1.8982 1.7551 2.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6927 -97.1127 -90.4430 -4.2437 -3.1743 -1.1355

JOB |

Energies

Energy Value Units
SCF Done: -658.138157445 Eh
Zero-point correction 0.328144 Eh
Thermal correction to Energy 0.342531 Eh
Thermal correction to Enthalpy 0.343475 Eh
Thermal correction to Gibbs Free Energy 0.286999 Eh
Sum of electronic and zero-point Energies -657.810014 Eh
Sum of electronic and thermal Energies -657.795626 Eh
Sum of electronic and thermal Enthalpies -657.794682 Eh
Sum of electronic and thermal Free Energies -657.851158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9304 -1.8561 -1.8040 2.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8583 -97.2569 -90.4659 3.9657 3.1772 -1.3569

Report data Creative Commons License
This HTML file Creative Commons License