GENERAL INFO

Title: 000229796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28O2
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: -775.933858380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3706 -0.7928 1.5455 1.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9722 -106.8912 -116.6284 -2.3806 -4.0155 2.0678

JOB |

Energies

Energy Value Units
SCF Done: -775.933803091 Eh
Zero-point correction 0.411616 Eh
Thermal correction to Energy 0.430910 Eh
Thermal correction to Enthalpy 0.431854 Eh
Thermal correction to Gibbs Free Energy 0.361242 Eh
Sum of electronic and zero-point Energies -775.522187 Eh
Sum of electronic and thermal Energies -775.502893 Eh
Sum of electronic and thermal Enthalpies -775.501949 Eh
Sum of electronic and thermal Free Energies -775.572561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6786 -0.5080 -1.5610 1.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5097 -109.2561 -116.9044 1.6455 -4.3116 0.0827

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