GENERAL INFO

Title: 000208440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -846.413303096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7877 -0.7353 -0.8801 2.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8773 -104.6273 -107.8106 -4.4299 -6.7602 -0.8631

JOB |

Energies

Energy Value Units
SCF Done: -846.413300818 Eh
Zero-point correction 0.338756 Eh
Thermal correction to Energy 0.356792 Eh
Thermal correction to Enthalpy 0.357736 Eh
Thermal correction to Gibbs Free Energy 0.293593 Eh
Sum of electronic and zero-point Energies -846.074545 Eh
Sum of electronic and thermal Energies -846.056509 Eh
Sum of electronic and thermal Enthalpies -846.055565 Eh
Sum of electronic and thermal Free Energies -846.119708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7964 -0.7724 0.8287 2.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7122 -104.5634 -107.9366 4.7238 -6.4235 0.9184

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