GENERAL INFO

Title: 000272789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170969
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: -845.283720224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4255 -0.4275 -0.1765 1.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4544 -96.8032 -115.5191 -0.4229 1.1616 -7.8924

JOB |

Energies

Energy Value Units
SCF Done: -845.283650720 Eh
Zero-point correction 0.314699 Eh
Thermal correction to Energy 0.333577 Eh
Thermal correction to Enthalpy 0.334521 Eh
Thermal correction to Gibbs Free Energy 0.266572 Eh
Sum of electronic and zero-point Energies -844.968952 Eh
Sum of electronic and thermal Energies -844.950074 Eh
Sum of electronic and thermal Enthalpies -844.949130 Eh
Sum of electronic and thermal Free Energies -845.017079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3002 -1.4607 0.1490 1.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1257 -95.2215 -115.9898 0.3648 -5.4824 4.9470

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