GENERAL INFO

Title: 000094453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -584.212214450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6939 1.1701 0.9891 1.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1207 -89.3846 -88.9978 -5.4476 -2.3868 -2.1195

JOB |

Energies

Energy Value Units
SCF Done: -584.212192353 Eh
Zero-point correction 0.344993 Eh
Thermal correction to Energy 0.359793 Eh
Thermal correction to Enthalpy 0.360737 Eh
Thermal correction to Gibbs Free Energy 0.303865 Eh
Sum of electronic and zero-point Energies -583.867199 Eh
Sum of electronic and thermal Energies -583.852399 Eh
Sum of electronic and thermal Enthalpies -583.851455 Eh
Sum of electronic and thermal Free Energies -583.908327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6837 1.1700 -0.9962 1.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1500 -89.3632 -88.9673 5.4981 -2.4710 2.0842

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