GENERAL INFO

Title: 000062164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -739.059483757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8265 -0.6174 -0.9974 2.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3820 -104.3914 -109.1545 8.1507 7.2974 -0.9064

JOB |

Energies

Energy Value Units
SCF Done: -739.059492668 Eh
Zero-point correction 0.421306 Eh
Thermal correction to Energy 0.443993 Eh
Thermal correction to Enthalpy 0.444937 Eh
Thermal correction to Gibbs Free Energy 0.365896 Eh
Sum of electronic and zero-point Energies -738.638186 Eh
Sum of electronic and thermal Energies -738.615500 Eh
Sum of electronic and thermal Enthalpies -738.614556 Eh
Sum of electronic and thermal Free Energies -738.693597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8251 0.6027 1.0088 2.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6456 -104.4403 -109.1939 -8.1670 -7.5423 -0.8659

Report data Creative Commons License
This HTML file Creative Commons License