GENERAL INFO

Title: 000069289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42404
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: -846.522311921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0132 -0.7177 0.3992 0.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1812 -107.5992 -114.7796 -0.0085 -0.5792 -5.5671

JOB |

Energies

Energy Value Units
SCF Done: -846.522219621 Eh
Zero-point correction 0.341717 Eh
Thermal correction to Energy 0.359664 Eh
Thermal correction to Enthalpy 0.360608 Eh
Thermal correction to Gibbs Free Energy 0.292176 Eh
Sum of electronic and zero-point Energies -846.180502 Eh
Sum of electronic and thermal Energies -846.162556 Eh
Sum of electronic and thermal Enthalpies -846.161612 Eh
Sum of electronic and thermal Free Energies -846.230043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 -0.1572 0.8063 0.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1732 -117.3865 -105.2619 0.1894 0.0312 -2.3343

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