GENERAL INFO

Title: 000275144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O
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: -662.714551942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -1.7401 -0.9161 1.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1692 -109.2071 -98.4296 -0.9562 -0.7568 -2.2912

JOB |

Energies

Energy Value Units
SCF Done: -662.714551309 Eh
Zero-point correction 0.400995 Eh
Thermal correction to Energy 0.418419 Eh
Thermal correction to Enthalpy 0.419363 Eh
Thermal correction to Gibbs Free Energy 0.356893 Eh
Sum of electronic and zero-point Energies -662.313556 Eh
Sum of electronic and thermal Energies -662.296132 Eh
Sum of electronic and thermal Enthalpies -662.295188 Eh
Sum of electronic and thermal Free Energies -662.357658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0116 1.7523 0.8924 1.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1495 -109.2927 -98.4219 0.9651 0.7901 -2.1986

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