GENERAL INFO

Title: 000095227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61173
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: -777.123316374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0066 0.2398 -1.5707 1.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2846 -111.9409 -118.5534 0.6574 -3.5255 1.4649

JOB |

Energies

Energy Value Units
SCF Done: -777.123267682 Eh
Zero-point correction 0.429422 Eh
Thermal correction to Energy 0.451262 Eh
Thermal correction to Enthalpy 0.452206 Eh
Thermal correction to Gibbs Free Energy 0.376513 Eh
Sum of electronic and zero-point Energies -776.693846 Eh
Sum of electronic and thermal Energies -776.672006 Eh
Sum of electronic and thermal Enthalpies -776.671062 Eh
Sum of electronic and thermal Free Energies -776.746755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9834 1.1476 -1.1202 1.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1522 -115.5790 -115.1106 2.3705 -2.4384 3.6864

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