GENERAL INFO

Title: 000256730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30O3
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: -966.380143270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1568 -1.6027 -1.3165 2.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8695 -132.5976 -139.1876 6.9450 5.3621 1.8132

JOB |

Energies

Energy Value Units
SCF Done: -966.380166719 Eh
Zero-point correction 0.456416 Eh
Thermal correction to Energy 0.477784 Eh
Thermal correction to Enthalpy 0.478728 Eh
Thermal correction to Gibbs Free Energy 0.408173 Eh
Sum of electronic and zero-point Energies -965.923751 Eh
Sum of electronic and thermal Energies -965.902383 Eh
Sum of electronic and thermal Enthalpies -965.901439 Eh
Sum of electronic and thermal Free Energies -965.971994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1435 1.6588 1.2685 2.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9691 -132.3115 -139.3828 -6.7779 -5.2157 1.6553

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