GENERAL INFO

Title: 000269555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O4
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: -845.297357222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4036 -0.0005 2.9570 2.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9544 -93.6548 -111.2286 0.0227 -3.6974 2.6803

JOB |

Energies

Energy Value Units
SCF Done: -845.297411419 Eh
Zero-point correction 0.312785 Eh
Thermal correction to Energy 0.333389 Eh
Thermal correction to Enthalpy 0.334333 Eh
Thermal correction to Gibbs Free Energy 0.261191 Eh
Sum of electronic and zero-point Energies -844.984626 Eh
Sum of electronic and thermal Energies -844.964023 Eh
Sum of electronic and thermal Enthalpies -844.963078 Eh
Sum of electronic and thermal Free Energies -845.036221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4173 -0.0219 -2.9551 2.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9656 -93.5985 -110.6744 -0.3766 3.5648 2.6836

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