GENERAL INFO

Title: 000219356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O4
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: -846.521206624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9733 2.0442 1.9883 3.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5438 -103.2555 -111.7709 -1.2121 -2.2608 -6.2851

JOB |

Energies

Energy Value Units
SCF Done: -846.521065103 Eh
Zero-point correction 0.340512 Eh
Thermal correction to Energy 0.358356 Eh
Thermal correction to Enthalpy 0.359300 Eh
Thermal correction to Gibbs Free Energy 0.293779 Eh
Sum of electronic and zero-point Energies -846.180553 Eh
Sum of electronic and thermal Energies -846.162709 Eh
Sum of electronic and thermal Enthalpies -846.161765 Eh
Sum of electronic and thermal Free Energies -846.227286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3702 1.3356 -2.3268 3.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3002 -96.0676 -113.9319 -3.0841 4.6408 2.6291

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