GENERAL INFO

Title: 000251437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O
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: -621.064203736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7289 1.4416 -0.5941 1.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8617 -92.8816 -92.0735 3.2253 -4.2494 1.2852

JOB |

Energies

Energy Value Units
SCF Done: -621.064180967 Eh
Zero-point correction 0.324122 Eh
Thermal correction to Energy 0.341378 Eh
Thermal correction to Enthalpy 0.342322 Eh
Thermal correction to Gibbs Free Energy 0.277197 Eh
Sum of electronic and zero-point Energies -620.740059 Eh
Sum of electronic and thermal Energies -620.722803 Eh
Sum of electronic and thermal Enthalpies -620.721859 Eh
Sum of electronic and thermal Free Energies -620.786984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7184 1.4819 -0.5014 1.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9344 -92.9272 -92.1019 3.3991 -3.8934 1.2546

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