GENERAL INFO

Title: 000279730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -695.004050484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1910 0.5924 0.0352 1.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2895 -95.4458 -96.3660 10.9053 -0.0354 -1.4361

JOB |

Energies

Energy Value Units
SCF Done: -695.004022093 Eh
Zero-point correction 0.308948 Eh
Thermal correction to Energy 0.324764 Eh
Thermal correction to Enthalpy 0.325708 Eh
Thermal correction to Gibbs Free Energy 0.267068 Eh
Sum of electronic and zero-point Energies -694.695075 Eh
Sum of electronic and thermal Energies -694.679258 Eh
Sum of electronic and thermal Enthalpies -694.678314 Eh
Sum of electronic and thermal Free Energies -694.736955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1996 0.5666 0.1056 1.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8601 -95.3113 -96.8403 10.6889 1.4281 -1.4581

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