GENERAL INFO

Title: 000220101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO3
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: -1020.49354997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3683 0.5411 -0.5130 1.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7708 -137.7730 -142.0867 9.1603 4.1109 1.4400

JOB |

Energies

Energy Value Units
SCF Done: -1020.49350290 Eh
Zero-point correction 0.445156 Eh
Thermal correction to Energy 0.470531 Eh
Thermal correction to Enthalpy 0.471475 Eh
Thermal correction to Gibbs Free Energy 0.386538 Eh
Sum of electronic and zero-point Energies -1020.048347 Eh
Sum of electronic and thermal Energies -1020.022972 Eh
Sum of electronic and thermal Enthalpies -1020.022028 Eh
Sum of electronic and thermal Free Energies -1020.106965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3581 0.3479 -0.6818 1.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8141 -140.4859 -138.8396 7.4834 6.9490 2.2935

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