GENERAL INFO

Title: 000292833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30O2
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: -777.125794789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0553 -0.6700 1.2789 1.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1646 -109.7370 -118.8893 0.0259 -0.4236 2.3858

JOB |

Energies

Energy Value Units
SCF Done: -777.125792110 Eh
Zero-point correction 0.431188 Eh
Thermal correction to Energy 0.452635 Eh
Thermal correction to Enthalpy 0.453579 Eh
Thermal correction to Gibbs Free Energy 0.377311 Eh
Sum of electronic and zero-point Energies -776.694604 Eh
Sum of electronic and thermal Energies -776.673157 Eh
Sum of electronic and thermal Enthalpies -776.672213 Eh
Sum of electronic and thermal Free Energies -776.748482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0554 -0.6673 -1.2803 1.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1560 -109.7501 -118.9005 0.0288 -0.3284 -2.3886

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