GENERAL INFO

Title: 000095863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60619
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: -772.572942811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2810 -0.1794 -2.2367 2.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1351 -104.4942 -105.5065 -0.3448 0.4842 -5.5360

JOB |

Energies

Energy Value Units
SCF Done: -772.573143499 Eh
Zero-point correction 0.360111 Eh
Thermal correction to Energy 0.377129 Eh
Thermal correction to Enthalpy 0.378073 Eh
Thermal correction to Gibbs Free Energy 0.316447 Eh
Sum of electronic and zero-point Energies -772.213032 Eh
Sum of electronic and thermal Energies -772.196015 Eh
Sum of electronic and thermal Enthalpies -772.195071 Eh
Sum of electronic and thermal Free Energies -772.256696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2796 -0.4293 2.2026 2.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1223 -105.7492 -104.1548 0.2937 0.5558 5.5126

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