GENERAL INFO

Title: 000229122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32O2
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: -778.282402343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2011 -0.9581 -1.4485 2.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2767 -116.0686 -116.2812 -5.0425 -6.9959 0.6706

JOB |

Energies

Energy Value Units
SCF Done: -778.282396193 Eh
Zero-point correction 0.451603 Eh
Thermal correction to Energy 0.473256 Eh
Thermal correction to Enthalpy 0.474200 Eh
Thermal correction to Gibbs Free Energy 0.399249 Eh
Sum of electronic and zero-point Energies -777.830793 Eh
Sum of electronic and thermal Energies -777.809140 Eh
Sum of electronic and thermal Enthalpies -777.808196 Eh
Sum of electronic and thermal Free Energies -777.883147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1938 -1.7377 0.1170 2.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2007 -115.5671 -116.7287 -8.7475 0.7169 -0.2157

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