GENERAL INFO

Title: 000227847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H32O2
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: -892.458436096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2183 -2.8662 -0.8856 3.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2299 -139.5551 -126.9805 4.8866 9.8065 -1.2768

JOB |

Energies

Energy Value Units
SCF Done: -892.458442618 Eh
Zero-point correction 0.475922 Eh
Thermal correction to Energy 0.496169 Eh
Thermal correction to Enthalpy 0.497113 Eh
Thermal correction to Gibbs Free Energy 0.430337 Eh
Sum of electronic and zero-point Energies -891.982521 Eh
Sum of electronic and thermal Energies -891.962274 Eh
Sum of electronic and thermal Enthalpies -891.961330 Eh
Sum of electronic and thermal Free Energies -892.028105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2614 2.8826 0.8186 3.0080

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5978 -139.1237 -126.6559 -5.1313 -9.5657 -0.7286

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