GENERAL INFO

Title: 000101549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82602
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: -660.271947162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4536 -0.3901 -1.4698 1.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7724 -94.6494 -103.1705 -3.8001 -2.4901 -1.2840

JOB |

Energies

Energy Value Units
SCF Done: -660.271943410 Eh
Zero-point correction 0.352181 Eh
Thermal correction to Energy 0.369975 Eh
Thermal correction to Enthalpy 0.370919 Eh
Thermal correction to Gibbs Free Energy 0.307413 Eh
Sum of electronic and zero-point Energies -659.919762 Eh
Sum of electronic and thermal Energies -659.901969 Eh
Sum of electronic and thermal Enthalpies -659.901025 Eh
Sum of electronic and thermal Free Energies -659.964531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4610 -0.3740 -1.4718 1.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5915 -94.8472 -103.1416 -3.6803 -2.4993 -1.3532

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