GENERAL INFO

Title: 000240226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O2
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: -699.785191808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2905 0.1624 0.0002 2.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0382 -98.9639 -104.0859 -1.6385 0.0138 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -699.785189824 Eh
Zero-point correction 0.394671 Eh
Thermal correction to Energy 0.414648 Eh
Thermal correction to Enthalpy 0.415592 Eh
Thermal correction to Gibbs Free Energy 0.344711 Eh
Sum of electronic and zero-point Energies -699.390519 Eh
Sum of electronic and thermal Energies -699.370542 Eh
Sum of electronic and thermal Enthalpies -699.369598 Eh
Sum of electronic and thermal Free Energies -699.440478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2911 -0.1539 0.0041 2.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8251 -98.9822 -104.0857 -1.5780 0.0075 0.0207

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