GENERAL INFO

Title: 000240120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26O2
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: -774.686711938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4716 2.0597 -1.1444 2.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9474 -110.0684 -106.9566 -2.3521 -2.8275 -5.0861

JOB |

Energies

Energy Value Units
SCF Done: -774.686671878 Eh
Zero-point correction 0.384411 Eh
Thermal correction to Energy 0.404567 Eh
Thermal correction to Enthalpy 0.405511 Eh
Thermal correction to Gibbs Free Energy 0.331661 Eh
Sum of electronic and zero-point Energies -774.302261 Eh
Sum of electronic and thermal Energies -774.282105 Eh
Sum of electronic and thermal Enthalpies -774.281161 Eh
Sum of electronic and thermal Free Energies -774.355010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1372 2.0160 1.3010 2.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4218 -112.1104 -106.2132 1.2468 -2.0391 4.8142

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