GENERAL INFO

Title: 000046324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 1
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: -660.321386153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3860 -0.9416 0.8100 1.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4143 -99.3947 -101.1792 5.5775 2.9264 -0.1256

JOB |

Energies

Energy Value Units
SCF Done: -660.321342215 Eh
Zero-point correction 0.351713 Eh
Thermal correction to Energy 0.370780 Eh
Thermal correction to Enthalpy 0.371725 Eh
Thermal correction to Gibbs Free Energy 0.300307 Eh
Sum of electronic and zero-point Energies -659.969629 Eh
Sum of electronic and thermal Energies -659.950562 Eh
Sum of electronic and thermal Enthalpies -659.949618 Eh
Sum of electronic and thermal Free Energies -660.021035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3774 -1.2086 -0.3250 1.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9866 -99.6756 -100.9763 -4.0809 4.9791 -0.5141

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