GENERAL INFO

Title: 000282908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO
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: -870.206089478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3620 0.9916 2.5807 6.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4104 -121.7746 -131.4949 -4.3535 -7.4163 -1.2018

JOB |

Energies

Energy Value Units
SCF Done: -870.206101210 Eh
Zero-point correction 0.443304 Eh
Thermal correction to Energy 0.462689 Eh
Thermal correction to Enthalpy 0.463633 Eh
Thermal correction to Gibbs Free Energy 0.397499 Eh
Sum of electronic and zero-point Energies -869.762797 Eh
Sum of electronic and thermal Energies -869.743412 Eh
Sum of electronic and thermal Enthalpies -869.742468 Eh
Sum of electronic and thermal Free Energies -869.808602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3568 -1.0930 2.5509 6.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2759 -121.9780 -131.5632 -5.1556 7.6301 1.5231

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