GENERAL INFO

Title: 000275352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O4
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: -847.717585842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 -1.1556 0.0015 1.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9185 -100.3435 -113.2365 -0.0106 2.3158 -0.0107

JOB |

Energies

Energy Value Units
SCF Done: -847.717674046 Eh
Zero-point correction 0.359665 Eh
Thermal correction to Energy 0.379454 Eh
Thermal correction to Enthalpy 0.380398 Eh
Thermal correction to Gibbs Free Energy 0.310979 Eh
Sum of electronic and zero-point Energies -847.358009 Eh
Sum of electronic and thermal Energies -847.338220 Eh
Sum of electronic and thermal Enthalpies -847.337276 Eh
Sum of electronic and thermal Free Energies -847.406695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1568 -0.0036 -0.0035 1.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1473 -107.6898 -113.4656 -0.0071 -0.0048 2.0210

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