GENERAL INFO

Title: 000236031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O4
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: -807.218375250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0106 -0.4487 -0.0229 0.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9705 -90.9660 -110.7617 -0.9801 11.7283 1.5926

JOB |

Energies

Energy Value Units
SCF Done: -807.218345655 Eh
Zero-point correction 0.303839 Eh
Thermal correction to Energy 0.324991 Eh
Thermal correction to Enthalpy 0.325935 Eh
Thermal correction to Gibbs Free Energy 0.248222 Eh
Sum of electronic and zero-point Energies -806.914507 Eh
Sum of electronic and thermal Energies -806.893355 Eh
Sum of electronic and thermal Enthalpies -806.892411 Eh
Sum of electronic and thermal Free Energies -806.970123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0134 -0.4492 0.0088 0.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9660 -90.8523 -110.8940 -0.0984 11.7655 0.1077

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