GENERAL INFO

Title: 000095039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -698.348537186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4331 -4.3724 0.0006 4.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2917 -100.3811 -108.1020 0.6731 0.0067 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -698.348527919 Eh
Zero-point correction 0.355276 Eh
Thermal correction to Energy 0.373870 Eh
Thermal correction to Enthalpy 0.374814 Eh
Thermal correction to Gibbs Free Energy 0.310779 Eh
Sum of electronic and zero-point Energies -697.993252 Eh
Sum of electronic and thermal Energies -697.974658 Eh
Sum of electronic and thermal Enthalpies -697.973714 Eh
Sum of electronic and thermal Free Energies -698.037749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3570 4.3967 0.0007 4.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3342 -99.8947 -108.1019 0.7525 0.0029 -0.0023

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