GENERAL INFO

Title: 000221947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30O2
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: -739.034156742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5198 0.6195 1.5663 2.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7037 -110.7176 -107.6832 4.0279 5.1659 -1.4517

JOB |

Energies

Energy Value Units
SCF Done: -739.034148051 Eh
Zero-point correction 0.423775 Eh
Thermal correction to Energy 0.444913 Eh
Thermal correction to Enthalpy 0.445857 Eh
Thermal correction to Gibbs Free Energy 0.371601 Eh
Sum of electronic and zero-point Energies -738.610373 Eh
Sum of electronic and thermal Energies -738.589235 Eh
Sum of electronic and thermal Enthalpies -738.588291 Eh
Sum of electronic and thermal Free Energies -738.662547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5148 -0.8537 -1.4573 2.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5474 -111.1231 -107.2300 -4.8013 -4.6388 -0.9129

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