GENERAL INFO

Title: 000118194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108630
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: -701.952789038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0350 -0.7170 2.6692 2.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3419 -109.0290 -112.2095 3.8103 -5.4465 7.5416

JOB |

Energies

Energy Value Units
SCF Done: -701.952925156 Eh
Zero-point correction 0.428257 Eh
Thermal correction to Energy 0.447640 Eh
Thermal correction to Enthalpy 0.448585 Eh
Thermal correction to Gibbs Free Energy 0.380991 Eh
Sum of electronic and zero-point Energies -701.524668 Eh
Sum of electronic and thermal Energies -701.505285 Eh
Sum of electronic and thermal Enthalpies -701.504340 Eh
Sum of electronic and thermal Free Energies -701.571934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8099 -0.9751 -2.6652 2.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4202 -111.1308 -112.1060 -3.1543 -3.1995 -8.9052

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