GENERAL INFO

Title: 000228777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142101
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: -845.287080391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7382 -1.6798 1.9121 3.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2817 -110.3177 -112.4867 8.5582 -4.3836 2.4266

JOB |

Energies

Energy Value Units
SCF Done: -845.287102147 Eh
Zero-point correction 0.314515 Eh
Thermal correction to Energy 0.334551 Eh
Thermal correction to Enthalpy 0.335495 Eh
Thermal correction to Gibbs Free Energy 0.262148 Eh
Sum of electronic and zero-point Energies -844.972587 Eh
Sum of electronic and thermal Energies -844.952551 Eh
Sum of electronic and thermal Enthalpies -844.951607 Eh
Sum of electronic and thermal Free Energies -845.024954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8060 -2.4972 0.0558 3.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4674 -114.0808 -109.1658 -10.5425 -0.1741 0.0729

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