GENERAL INFO

Title: 000183166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -735.437835882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5513 -3.4769 -0.6305 3.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2102 -107.2131 -104.1208 -6.5987 -2.6153 -1.5168

JOB |

Energies

Energy Value Units
SCF Done: -735.437835260 Eh
Zero-point correction 0.358166 Eh
Thermal correction to Energy 0.375504 Eh
Thermal correction to Enthalpy 0.376448 Eh
Thermal correction to Gibbs Free Energy 0.315768 Eh
Sum of electronic and zero-point Energies -735.079670 Eh
Sum of electronic and thermal Energies -735.062331 Eh
Sum of electronic and thermal Enthalpies -735.061387 Eh
Sum of electronic and thermal Free Energies -735.122067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5635 3.4504 0.7533 3.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2196 -107.2354 -104.2716 6.4552 2.8293 -1.7102

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