GENERAL INFO

Title: 000092457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -736.621250426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6269 1.8146 -0.7919 2.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7894 -106.0569 -104.3392 -0.7085 1.5663 1.1651

JOB |

Energies

Energy Value Units
SCF Done: -736.621242274 Eh
Zero-point correction 0.376074 Eh
Thermal correction to Energy 0.397598 Eh
Thermal correction to Enthalpy 0.398542 Eh
Thermal correction to Gibbs Free Energy 0.321549 Eh
Sum of electronic and zero-point Energies -736.245168 Eh
Sum of electronic and thermal Energies -736.223644 Eh
Sum of electronic and thermal Enthalpies -736.222700 Eh
Sum of electronic and thermal Free Energies -736.299694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7548 -1.7774 0.7653 2.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6611 -106.1166 -104.4437 0.1844 -1.2954 1.2989

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