GENERAL INFO

Title: 000169863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 3
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: -772.565325113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1821 3.6921 -1.7109 4.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5983 -111.2405 -108.2126 -4.1577 3.9314 -1.9745

JOB |

Energies

Energy Value Units
SCF Done: -772.565356737 Eh
Zero-point correction 0.355050 Eh
Thermal correction to Energy 0.375111 Eh
Thermal correction to Enthalpy 0.376055 Eh
Thermal correction to Gibbs Free Energy 0.303625 Eh
Sum of electronic and zero-point Energies -772.210306 Eh
Sum of electronic and thermal Energies -772.190246 Eh
Sum of electronic and thermal Enthalpies -772.189302 Eh
Sum of electronic and thermal Free Energies -772.261732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5088 3.6366 -1.7628 4.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5595 -110.9541 -108.1416 -5.4298 4.1106 -2.1210

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