GENERAL INFO

Title: 000251168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155231
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: -662.704475242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3395 1.3350 0.1889 1.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5688 -102.3231 -100.4027 -2.0707 -0.1841 -0.0364

JOB |

Energies

Energy Value Units
SCF Done: -662.704525618 Eh
Zero-point correction 0.402722 Eh
Thermal correction to Energy 0.419793 Eh
Thermal correction to Enthalpy 0.420737 Eh
Thermal correction to Gibbs Free Energy 0.356272 Eh
Sum of electronic and zero-point Energies -662.301803 Eh
Sum of electronic and thermal Energies -662.284733 Eh
Sum of electronic and thermal Enthalpies -662.283789 Eh
Sum of electronic and thermal Free Energies -662.348253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3577 -1.3386 -0.1157 1.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5140 -102.4118 -100.3960 1.9854 0.1016 0.1240

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