GENERAL INFO

Title: 000229135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141819
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: -775.905499904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8506 1.1305 0.5295 1.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3876 -116.1259 -111.9570 5.4287 1.7167 -1.7393

JOB |

Energies

Energy Value Units
SCF Done: -775.905459599 Eh
Zero-point correction 0.407051 Eh
Thermal correction to Energy 0.427451 Eh
Thermal correction to Enthalpy 0.428395 Eh
Thermal correction to Gibbs Free Energy 0.355715 Eh
Sum of electronic and zero-point Energies -775.498409 Eh
Sum of electronic and thermal Energies -775.478009 Eh
Sum of electronic and thermal Enthalpies -775.477064 Eh
Sum of electronic and thermal Free Energies -775.549744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8510 1.0777 -0.6288 1.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6114 -115.5881 -112.4689 -5.2239 1.9541 2.2007

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