GENERAL INFO

Title: 000008831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -848.916411394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3092 0.5332 1.4653 3.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0742 -106.7671 -110.0076 -6.1420 -4.5337 -2.9044

JOB |

Energies

Energy Value Units
SCF Done: -848.916409148 Eh
Zero-point correction 0.379689 Eh
Thermal correction to Energy 0.402357 Eh
Thermal correction to Enthalpy 0.403301 Eh
Thermal correction to Gibbs Free Energy 0.323586 Eh
Sum of electronic and zero-point Energies -848.536720 Eh
Sum of electronic and thermal Energies -848.514052 Eh
Sum of electronic and thermal Enthalpies -848.513108 Eh
Sum of electronic and thermal Free Energies -848.592823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3304 0.5073 1.4257 3.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5175 -106.7273 -110.0388 -6.3217 -4.7864 -2.8444

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