GENERAL INFO

Title: 000240194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152674
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: -777.120958835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9957 -0.6734 -1.8241 2.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8398 -109.2187 -118.4014 -0.5073 -7.7876 -4.6668

JOB |

Energies

Energy Value Units
SCF Done: -777.120866268 Eh
Zero-point correction 0.429288 Eh
Thermal correction to Energy 0.451251 Eh
Thermal correction to Enthalpy 0.452195 Eh
Thermal correction to Gibbs Free Energy 0.377403 Eh
Sum of electronic and zero-point Energies -776.691578 Eh
Sum of electronic and thermal Energies -776.669615 Eh
Sum of electronic and thermal Enthalpies -776.668671 Eh
Sum of electronic and thermal Free Energies -776.743464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8933 -0.8083 -1.8222 2.1844

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4499 -109.6569 -118.4652 -1.2637 -7.3759 -5.5896

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