GENERAL INFO

Title: 000249831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O4
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: -883.321068482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2062 -0.8650 -0.3391 1.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9797 -107.5411 -112.7158 -6.4679 -1.4458 -4.8352

JOB |

Energies

Energy Value Units
SCF Done: -883.321055206 Eh
Zero-point correction 0.318675 Eh
Thermal correction to Energy 0.339852 Eh
Thermal correction to Enthalpy 0.340797 Eh
Thermal correction to Gibbs Free Energy 0.265457 Eh
Sum of electronic and zero-point Energies -883.002380 Eh
Sum of electronic and thermal Energies -882.981203 Eh
Sum of electronic and thermal Enthalpies -882.980259 Eh
Sum of electronic and thermal Free Energies -883.055598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2072 0.6724 0.6393 1.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5185 -105.0436 -115.3280 5.1931 4.0842 -1.4244

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