GENERAL INFO

Title: 000100940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81158
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: -698.327691781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8086 0.3940 -2.1835 2.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3449 -103.0423 -106.7506 -5.4035 4.0955 5.9408

JOB |

Energies

Energy Value Units
SCF Done: -698.327732141 Eh
Zero-point correction 0.359386 Eh
Thermal correction to Energy 0.376047 Eh
Thermal correction to Enthalpy 0.376991 Eh
Thermal correction to Gibbs Free Energy 0.317567 Eh
Sum of electronic and zero-point Energies -697.968346 Eh
Sum of electronic and thermal Energies -697.951685 Eh
Sum of electronic and thermal Enthalpies -697.950741 Eh
Sum of electronic and thermal Free Energies -698.010165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7714 -0.5089 2.1897 2.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1105 -103.7058 -106.5180 5.5722 -3.8817 6.2171

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