GENERAL INFO

Title: 000097748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -777.094243885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6116 1.1891 -0.8777 1.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2612 -117.5862 -113.7299 10.2404 -5.7420 2.4108

JOB |

Energies

Energy Value Units
SCF Done: -777.094121117 Eh
Zero-point correction 0.426165 Eh
Thermal correction to Energy 0.448172 Eh
Thermal correction to Enthalpy 0.449116 Eh
Thermal correction to Gibbs Free Energy 0.369702 Eh
Sum of electronic and zero-point Energies -776.667956 Eh
Sum of electronic and thermal Energies -776.645949 Eh
Sum of electronic and thermal Enthalpies -776.645005 Eh
Sum of electronic and thermal Free Energies -776.724419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6148 -1.3591 0.5776 1.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4924 -118.5419 -112.7536 -11.5295 3.3031 1.1600

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