GENERAL INFO

Title: 000164601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -775.899467230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3433 1.5709 0.6913 1.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1694 -116.1956 -112.3041 -8.0074 -4.4633 -3.7978

JOB |

Energies

Energy Value Units
SCF Done: -775.899466208 Eh
Zero-point correction 0.406971 Eh
Thermal correction to Energy 0.428454 Eh
Thermal correction to Enthalpy 0.429398 Eh
Thermal correction to Gibbs Free Energy 0.350885 Eh
Sum of electronic and zero-point Energies -775.492495 Eh
Sum of electronic and thermal Energies -775.471012 Eh
Sum of electronic and thermal Enthalpies -775.470068 Eh
Sum of electronic and thermal Free Energies -775.548581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3446 1.5729 0.6861 1.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1060 -116.2812 -112.2581 -7.8537 -4.3542 -3.7755

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