GENERAL INFO

Title: 000108515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85934
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: -847.676912214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0907 -1.0061 0.1994 1.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2226 -112.6703 -113.5036 -10.5132 4.2853 -6.7971

JOB |

Energies

Energy Value Units
SCF Done: -847.676855738 Eh
Zero-point correction 0.356309 Eh
Thermal correction to Energy 0.378426 Eh
Thermal correction to Enthalpy 0.379370 Eh
Thermal correction to Gibbs Free Energy 0.302468 Eh
Sum of electronic and zero-point Energies -847.320546 Eh
Sum of electronic and thermal Energies -847.298430 Eh
Sum of electronic and thermal Enthalpies -847.297486 Eh
Sum of electronic and thermal Free Energies -847.374388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0158 0.9989 -0.2463 1.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0745 -115.1244 -113.1756 8.3351 -4.7021 -6.0738

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