GENERAL INFO

Title: 000171455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -661.514486642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7060 2.5845 -1.7485 3.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3278 -107.2628 -99.3609 -7.7887 4.6721 3.8497

JOB |

Energies

Energy Value Units
SCF Done: -661.514426009 Eh
Zero-point correction 0.377694 Eh
Thermal correction to Energy 0.394699 Eh
Thermal correction to Enthalpy 0.395643 Eh
Thermal correction to Gibbs Free Energy 0.334811 Eh
Sum of electronic and zero-point Energies -661.136732 Eh
Sum of electronic and thermal Energies -661.119727 Eh
Sum of electronic and thermal Enthalpies -661.118783 Eh
Sum of electronic and thermal Free Energies -661.179615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6309 -2.6227 -1.7630 3.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0376 -107.8368 -99.3105 -7.8199 -4.6428 -4.0361

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