GENERAL INFO

Title: 000051148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -699.775294568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5998 0.2312 2.6731 3.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4643 -98.9586 -101.6659 -3.9587 -7.3089 -5.7136

JOB |

Energies

Energy Value Units
SCF Done: -699.775288651 Eh
Zero-point correction 0.396901 Eh
Thermal correction to Energy 0.416368 Eh
Thermal correction to Enthalpy 0.417312 Eh
Thermal correction to Gibbs Free Energy 0.346655 Eh
Sum of electronic and zero-point Energies -699.378388 Eh
Sum of electronic and thermal Energies -699.358921 Eh
Sum of electronic and thermal Enthalpies -699.357976 Eh
Sum of electronic and thermal Free Energies -699.428634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6221 -0.1036 2.6675 3.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8090 -98.4061 -102.0186 -3.4680 7.5900 5.3624

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