GENERAL INFO

Title: 000289553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183316
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: -846.493829081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2205 -1.3062 3.1991 3.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1076 -110.9714 -114.7061 6.1276 -2.5086 -2.6873

JOB |

Energies

Energy Value Units
SCF Done: -846.493780988 Eh
Zero-point correction 0.340697 Eh
Thermal correction to Energy 0.359164 Eh
Thermal correction to Enthalpy 0.360108 Eh
Thermal correction to Gibbs Free Energy 0.293221 Eh
Sum of electronic and zero-point Energies -846.153084 Eh
Sum of electronic and thermal Energies -846.134617 Eh
Sum of electronic and thermal Enthalpies -846.133673 Eh
Sum of electronic and thermal Free Energies -846.200560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2778 -1.9743 -2.8310 3.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1820 -109.8833 -115.3914 -6.9489 -0.8596 1.5284

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