GENERAL INFO

Title: 000062073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 O 1
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: -701.917650444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1934 3.0123 -0.4901 3.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8058 -108.9153 -106.3706 -11.9589 3.4924 0.8869

JOB |

Energies

Energy Value Units
SCF Done: -701.917585827 Eh
Zero-point correction 0.422165 Eh
Thermal correction to Energy 0.444350 Eh
Thermal correction to Enthalpy 0.445294 Eh
Thermal correction to Gibbs Free Energy 0.366724 Eh
Sum of electronic and zero-point Energies -701.495421 Eh
Sum of electronic and thermal Energies -701.473236 Eh
Sum of electronic and thermal Enthalpies -701.472292 Eh
Sum of electronic and thermal Free Energies -701.550861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0395 -3.0206 -0.4787 3.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6545 -107.0868 -106.3532 -11.8721 -3.4973 -0.5755

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