GENERAL INFO

Title: 000201166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3
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: -899.656535842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0022 0.3395 -0.7601 5.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4359 -120.2745 -126.3900 -12.3822 0.9421 -0.5833

JOB |

Energies

Energy Value Units
SCF Done: -899.656495386 Eh
Zero-point correction 0.358409 Eh
Thermal correction to Energy 0.377708 Eh
Thermal correction to Enthalpy 0.378652 Eh
Thermal correction to Gibbs Free Energy 0.309706 Eh
Sum of electronic and zero-point Energies -899.298087 Eh
Sum of electronic and thermal Energies -899.278788 Eh
Sum of electronic and thermal Enthalpies -899.277844 Eh
Sum of electronic and thermal Free Energies -899.346790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0163 -0.1011 -0.7384 5.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7083 -121.3639 -126.3645 -12.0235 -1.1272 0.6350

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