GENERAL INFO

Title: 000247286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H32O3
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: -967.597796860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0505 3.5388 -3.1043 4.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9638 -140.7375 -143.1941 -2.4305 -4.5628 3.7063

JOB |

Energies

Energy Value Units
SCF Done: -967.597815788 Eh
Zero-point correction 0.479478 Eh
Thermal correction to Energy 0.501008 Eh
Thermal correction to Enthalpy 0.501952 Eh
Thermal correction to Gibbs Free Energy 0.432262 Eh
Sum of electronic and zero-point Energies -967.118337 Eh
Sum of electronic and thermal Energies -967.096808 Eh
Sum of electronic and thermal Enthalpies -967.095864 Eh
Sum of electronic and thermal Free Energies -967.165554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0068 3.7349 2.8662 4.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9568 -140.8901 -142.4650 1.9965 -4.8247 -3.5130

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