GENERAL INFO

Title: 000114526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -659.334346876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2797 -0.3059 -1.7419 2.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4769 -91.9228 -96.3293 -2.8282 9.3057 -2.8809

JOB |

Energies

Energy Value Units
SCF Done: -659.334297406 Eh
Zero-point correction 0.342076 Eh
Thermal correction to Energy 0.361185 Eh
Thermal correction to Enthalpy 0.362130 Eh
Thermal correction to Gibbs Free Energy 0.292057 Eh
Sum of electronic and zero-point Energies -658.992221 Eh
Sum of electronic and thermal Energies -658.973112 Eh
Sum of electronic and thermal Enthalpies -658.972168 Eh
Sum of electronic and thermal Free Energies -659.042241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1600 0.3477 1.8165 2.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5163 -92.0049 -97.6587 2.8043 -9.5581 -2.7936

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