GENERAL INFO

Title: 000254448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O3
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: -772.498805514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6661 1.2178 -1.5990 2.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9195 -102.8275 -105.4109 -6.7156 2.3043 -2.3533

JOB |

Energies

Energy Value Units
SCF Done: -772.498766656 Eh
Zero-point correction 0.350970 Eh
Thermal correction to Energy 0.372562 Eh
Thermal correction to Enthalpy 0.373507 Eh
Thermal correction to Gibbs Free Energy 0.297088 Eh
Sum of electronic and zero-point Energies -772.147797 Eh
Sum of electronic and thermal Energies -772.126204 Eh
Sum of electronic and thermal Enthalpies -772.125260 Eh
Sum of electronic and thermal Free Energies -772.201679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7857 1.7751 -0.8451 2.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4693 -101.5206 -106.6374 -7.6804 -0.4916 -0.5898

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