GENERAL INFO

Title: 000294192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190200
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: -899.645914761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5640 -1.0341 0.2432 4.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8142 -110.9798 -137.2997 8.1206 1.5734 0.4593

JOB |

Energies

Energy Value Units
SCF Done: -899.645915248 Eh
Zero-point correction 0.358769 Eh
Thermal correction to Energy 0.377416 Eh
Thermal correction to Enthalpy 0.378360 Eh
Thermal correction to Gibbs Free Energy 0.310409 Eh
Sum of electronic and zero-point Energies -899.287146 Eh
Sum of electronic and thermal Energies -899.268499 Eh
Sum of electronic and thermal Enthalpies -899.267555 Eh
Sum of electronic and thermal Free Energies -899.335506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5599 -1.0544 -0.2347 4.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6986 -111.0278 -137.3066 -8.1745 1.4885 -0.4492

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