GENERAL INFO

Title: 000237831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
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: -808.225791953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3191 -0.6278 2.3356 2.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9453 -93.8106 -111.0577 -4.0826 -1.5294 -3.4969

JOB |

Energies

Energy Value Units
SCF Done: -808.225862311 Eh
Zero-point correction 0.319015 Eh
Thermal correction to Energy 0.336909 Eh
Thermal correction to Enthalpy 0.337853 Eh
Thermal correction to Gibbs Free Energy 0.270375 Eh
Sum of electronic and zero-point Energies -807.906847 Eh
Sum of electronic and thermal Energies -807.888953 Eh
Sum of electronic and thermal Enthalpies -807.888009 Eh
Sum of electronic and thermal Free Energies -807.955487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3229 -0.7600 2.2955 2.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9338 -93.5636 -111.4333 -4.1488 -1.4788 -2.4897

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