GENERAL INFO

Title: 000091151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59272
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: -736.676503454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4772 -0.6882 1.6486 2.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1729 -105.3397 -108.5768 3.5188 -8.6001 2.1976

JOB |

Energies

Energy Value Units
SCF Done: -736.676473539 Eh
Zero-point correction 0.381648 Eh
Thermal correction to Energy 0.399877 Eh
Thermal correction to Enthalpy 0.400822 Eh
Thermal correction to Gibbs Free Energy 0.336203 Eh
Sum of electronic and zero-point Energies -736.294826 Eh
Sum of electronic and thermal Energies -736.276596 Eh
Sum of electronic and thermal Enthalpies -736.275652 Eh
Sum of electronic and thermal Free Energies -736.340270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4264 0.8042 -1.6406 2.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7562 -105.7019 -108.7327 -3.8356 8.4028 2.5935

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