GENERAL INFO

Title: 000013850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9748
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: -701.908924280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8131 0.3520 -1.1944 2.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2504 -108.9292 -102.3119 11.5705 -11.4344 2.7998

JOB |

Energies

Energy Value Units
SCF Done: -701.908906724 Eh
Zero-point correction 0.422411 Eh
Thermal correction to Energy 0.444939 Eh
Thermal correction to Enthalpy 0.445884 Eh
Thermal correction to Gibbs Free Energy 0.366022 Eh
Sum of electronic and zero-point Energies -701.486496 Eh
Sum of electronic and thermal Energies -701.463967 Eh
Sum of electronic and thermal Enthalpies -701.463023 Eh
Sum of electronic and thermal Free Energies -701.542885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8009 -0.4146 -1.1928 2.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0217 -109.6590 -102.2876 12.3410 11.1352 -3.0391

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