GENERAL INFO

Title: 000228738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142138
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: -695.030976425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1218 -0.2377 1.3807 1.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6278 -89.3950 -104.4709 1.0295 5.0864 -1.2293

JOB |

Energies

Energy Value Units
SCF Done: -695.030968559 Eh
Zero-point correction 0.304175 Eh
Thermal correction to Energy 0.320780 Eh
Thermal correction to Enthalpy 0.321724 Eh
Thermal correction to Gibbs Free Energy 0.259893 Eh
Sum of electronic and zero-point Energies -694.726793 Eh
Sum of electronic and thermal Energies -694.710189 Eh
Sum of electronic and thermal Enthalpies -694.709245 Eh
Sum of electronic and thermal Free Energies -694.771076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1228 -0.2798 -1.3726 1.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4899 -89.3755 -104.5521 -0.6501 4.7196 1.1406

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