GENERAL INFO

Title: 000138995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -774.681030222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0009 -0.0017 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9592 -92.7042 -115.3354 -0.0994 0.0019 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -774.681038492 Eh
Zero-point correction 0.382373 Eh
Thermal correction to Energy 0.403338 Eh
Thermal correction to Enthalpy 0.404282 Eh
Thermal correction to Gibbs Free Energy 0.335168 Eh
Sum of electronic and zero-point Energies -774.298666 Eh
Sum of electronic and thermal Energies -774.277701 Eh
Sum of electronic and thermal Enthalpies -774.276757 Eh
Sum of electronic and thermal Free Energies -774.345871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0009 -0.0017 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9586 -92.7048 -115.3353 0.1414 -0.0020 -0.0012

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