GENERAL INFO

Title: 000094013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64763
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: -847.719709573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0087 -0.4419 0.0006 0.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4632 -95.2619 -117.1345 -0.0259 14.2015 0.0196

JOB |

Energies

Energy Value Units
SCF Done: -847.719710247 Eh
Zero-point correction 0.362902 Eh
Thermal correction to Energy 0.382393 Eh
Thermal correction to Enthalpy 0.383338 Eh
Thermal correction to Gibbs Free Energy 0.313296 Eh
Sum of electronic and zero-point Energies -847.356808 Eh
Sum of electronic and thermal Energies -847.337317 Eh
Sum of electronic and thermal Enthalpies -847.336373 Eh
Sum of electronic and thermal Free Energies -847.406414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 -0.4419 -0.0015 0.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2802 -95.2407 -117.3179 0.0191 14.1957 -0.0078

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