GENERAL INFO

Title: 000054735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34649
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: -773.519207872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0828 -1.0407 1.6628 2.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5366 -107.0396 -115.5699 -1.6320 1.0235 5.7610

JOB |

Energies

Energy Value Units
SCF Done: -773.519228700 Eh
Zero-point correction 0.360994 Eh
Thermal correction to Energy 0.380979 Eh
Thermal correction to Enthalpy 0.381923 Eh
Thermal correction to Gibbs Free Energy 0.311058 Eh
Sum of electronic and zero-point Energies -773.158235 Eh
Sum of electronic and thermal Energies -773.138250 Eh
Sum of electronic and thermal Enthalpies -773.137305 Eh
Sum of electronic and thermal Free Energies -773.208171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1284 1.1252 1.5747 2.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2235 -107.7168 -114.9133 -1.6956 -1.0498 -6.1957

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