GENERAL INFO

Title: 000106954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 O 2
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: -698.589654356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7741 0.5541 -1.3649 2.3059

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1824 -95.3026 -102.9549 8.2024 -7.4966 -1.2762

JOB |

Energies

Energy Value Units
SCF Done: -698.589615294 Eh
Zero-point correction 0.370540 Eh
Thermal correction to Energy 0.391351 Eh
Thermal correction to Enthalpy 0.392295 Eh
Thermal correction to Gibbs Free Energy 0.314974 Eh
Sum of electronic and zero-point Energies -698.219075 Eh
Sum of electronic and thermal Energies -698.198264 Eh
Sum of electronic and thermal Enthalpies -698.197320 Eh
Sum of electronic and thermal Free Energies -698.274642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7673 0.4618 1.4075 2.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7552 -95.3580 -102.9506 -7.7386 -8.2556 1.6894

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