GENERAL INFO

Title: 000108820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 O 4
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: -847.676941131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0827 0.5991 -2.8682 2.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6101 -109.0101 -119.2705 -1.8563 0.3118 0.4880

JOB |

Energies

Energy Value Units
SCF Done: -847.676901668 Eh
Zero-point correction 0.354911 Eh
Thermal correction to Energy 0.377572 Eh
Thermal correction to Enthalpy 0.378516 Eh
Thermal correction to Gibbs Free Energy 0.300073 Eh
Sum of electronic and zero-point Energies -847.321991 Eh
Sum of electronic and thermal Energies -847.299329 Eh
Sum of electronic and thermal Enthalpies -847.298385 Eh
Sum of electronic and thermal Free Energies -847.376829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1324 0.5774 -2.8709 2.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2181 -108.4659 -119.4671 -4.1020 0.2491 0.6294

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