GENERAL INFO

Title: 000102565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81942
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: -772.567869509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4453 1.4956 2.3348 3.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7016 -108.5854 -107.8602 -3.7453 8.2611 0.0201

JOB |

Energies

Energy Value Units
SCF Done: -772.567796992 Eh
Zero-point correction 0.354225 Eh
Thermal correction to Energy 0.374064 Eh
Thermal correction to Enthalpy 0.375008 Eh
Thermal correction to Gibbs Free Energy 0.303692 Eh
Sum of electronic and zero-point Energies -772.213572 Eh
Sum of electronic and thermal Energies -772.193733 Eh
Sum of electronic and thermal Enthalpies -772.192789 Eh
Sum of electronic and thermal Free Energies -772.264105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5968 -2.1794 -2.1610 3.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7994 -104.6980 -109.5736 -9.5263 -5.6864 3.5311

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