GENERAL INFO

Title: 000262926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N3
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: -899.663555280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6129 -2.8839 1.8862 6.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4412 -131.6817 -127.9930 5.3389 -4.0728 -8.3015

JOB |

Energies

Energy Value Units
SCF Done: -899.663541013 Eh
Zero-point correction 0.354509 Eh
Thermal correction to Energy 0.375582 Eh
Thermal correction to Enthalpy 0.376526 Eh
Thermal correction to Gibbs Free Energy 0.302546 Eh
Sum of electronic and zero-point Energies -899.309032 Eh
Sum of electronic and thermal Energies -899.287959 Eh
Sum of electronic and thermal Enthalpies -899.287015 Eh
Sum of electronic and thermal Free Energies -899.360995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5954 -3.3706 0.8481 6.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9028 -121.3277 -138.2709 -6.8289 0.7045 1.5571

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