GENERAL INFO

Title: 000056573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -773.530921503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2839 -0.7744 0.7033 1.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6597 -108.1562 -108.0701 0.7957 4.9179 2.2890

JOB |

Energies

Energy Value Units
SCF Done: -773.530925759 Eh
Zero-point correction 0.362070 Eh
Thermal correction to Energy 0.381904 Eh
Thermal correction to Enthalpy 0.382848 Eh
Thermal correction to Gibbs Free Energy 0.310825 Eh
Sum of electronic and zero-point Energies -773.168855 Eh
Sum of electronic and thermal Energies -773.149022 Eh
Sum of electronic and thermal Enthalpies -773.148077 Eh
Sum of electronic and thermal Free Energies -773.220100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2985 -0.7688 -0.7035 1.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6551 -108.0534 -108.1980 -0.9111 4.8071 -2.3094

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