GENERAL INFO

Title: 000079578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -698.589336812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1879 1.3800 -0.7311 1.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0399 -106.7001 -97.8374 -4.5419 0.7458 2.0772

JOB |

Energies

Energy Value Units
SCF Done: -698.589305639 Eh
Zero-point correction 0.370453 Eh
Thermal correction to Energy 0.391395 Eh
Thermal correction to Enthalpy 0.392340 Eh
Thermal correction to Gibbs Free Energy 0.315711 Eh
Sum of electronic and zero-point Energies -698.218852 Eh
Sum of electronic and thermal Energies -698.197910 Eh
Sum of electronic and thermal Enthalpies -698.196966 Eh
Sum of electronic and thermal Free Energies -698.273595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1896 -1.3227 0.8284 1.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2060 -106.3104 -98.2366 4.3961 -1.0024 2.7616

Report data Creative Commons License
This HTML file Creative Commons License