GENERAL INFO

Title: 000010947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 O 1
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: -701.952951108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5101 0.6050 -2.5207 2.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2238 -108.3641 -112.1816 2.3730 -1.1053 6.6942

JOB |

Energies

Energy Value Units
SCF Done: -701.952975199 Eh
Zero-point correction 0.427954 Eh
Thermal correction to Energy 0.447321 Eh
Thermal correction to Enthalpy 0.448265 Eh
Thermal correction to Gibbs Free Energy 0.380659 Eh
Sum of electronic and zero-point Energies -701.525021 Eh
Sum of electronic and thermal Energies -701.505655 Eh
Sum of electronic and thermal Enthalpies -701.504710 Eh
Sum of electronic and thermal Free Energies -701.572316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5297 0.5734 -2.5240 2.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4093 -108.1530 -112.2759 2.4514 -1.3716 6.7200

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