GENERAL INFO

Title: 000068356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -898.484721199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0039 -1.4725 1.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1570 -97.7414 -121.1868 -0.1171 0.1603 0.2557

JOB |

Energies

Energy Value Units
SCF Done: -898.484764742 Eh
Zero-point correction 0.333755 Eh
Thermal correction to Energy 0.354094 Eh
Thermal correction to Enthalpy 0.355038 Eh
Thermal correction to Gibbs Free Energy 0.283579 Eh
Sum of electronic and zero-point Energies -898.151010 Eh
Sum of electronic and thermal Energies -898.130671 Eh
Sum of electronic and thermal Enthalpies -898.129727 Eh
Sum of electronic and thermal Free Energies -898.201186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 0.0065 -1.4728 1.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0340 -97.8597 -121.2497 -0.2211 0.0032 -0.1383

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