GENERAL INFO

Title: 000276516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177500
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: -772.538569399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0198 0.8920 1.3532 1.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0303 -108.1942 -112.2067 -8.1887 -4.2539 -7.4406

JOB |

Energies

Energy Value Units
SCF Done: -772.538459401 Eh
Zero-point correction 0.351573 Eh
Thermal correction to Energy 0.372206 Eh
Thermal correction to Enthalpy 0.373150 Eh
Thermal correction to Gibbs Free Energy 0.299138 Eh
Sum of electronic and zero-point Energies -772.186886 Eh
Sum of electronic and thermal Energies -772.166254 Eh
Sum of electronic and thermal Enthalpies -772.165310 Eh
Sum of electronic and thermal Free Energies -772.239321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8272 -1.4601 0.9225 1.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2524 -112.5113 -105.1295 -12.0678 2.5834 4.9754

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