GENERAL INFO

Title: 000286980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O
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: -623.454630171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2587 -1.0075 -1.1259 1.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3133 -96.8792 -92.9349 1.5798 0.0219 -3.3453

JOB |

Energies

Energy Value Units
SCF Done: -623.454646524 Eh
Zero-point correction 0.374002 Eh
Thermal correction to Energy 0.390030 Eh
Thermal correction to Enthalpy 0.390974 Eh
Thermal correction to Gibbs Free Energy 0.331153 Eh
Sum of electronic and zero-point Energies -623.080645 Eh
Sum of electronic and thermal Energies -623.064617 Eh
Sum of electronic and thermal Enthalpies -623.063673 Eh
Sum of electronic and thermal Free Energies -623.123493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2699 0.9889 -1.1398 1.5329

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3436 -96.7830 -93.0276 1.6850 -0.0778 3.3894

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