GENERAL INFO

Title: 000247013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30O
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: -816.107327897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0081 1.4839 0.9685 2.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5935 -124.8043 -122.4954 -6.3754 -6.7614 -1.4000

JOB |

Energies

Energy Value Units
SCF Done: -816.107307606 Eh
Zero-point correction 0.448343 Eh
Thermal correction to Energy 0.467173 Eh
Thermal correction to Enthalpy 0.468117 Eh
Thermal correction to Gibbs Free Energy 0.404068 Eh
Sum of electronic and zero-point Energies -815.658964 Eh
Sum of electronic and thermal Energies -815.640134 Eh
Sum of electronic and thermal Enthalpies -815.639190 Eh
Sum of electronic and thermal Free Energies -815.703240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0209 1.4736 0.9710 2.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5732 -124.7024 -122.5442 -6.1871 -6.7399 -1.3897

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