GENERAL INFO

Title: 000026372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -844.744148349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0255 -2.6410 -0.0542 2.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.3318 -95.8747 -121.7967 0.4415 -5.1732 0.3032

JOB |

Energies

Energy Value Units
SCF Done: -844.744152074 Eh
Zero-point correction 0.350914 Eh
Thermal correction to Energy 0.370863 Eh
Thermal correction to Enthalpy 0.371807 Eh
Thermal correction to Gibbs Free Energy 0.300172 Eh
Sum of electronic and zero-point Energies -844.393238 Eh
Sum of electronic and thermal Energies -844.373289 Eh
Sum of electronic and thermal Enthalpies -844.372345 Eh
Sum of electronic and thermal Free Energies -844.443980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0064 2.3579 0.0057 2.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.3926 -96.1678 -121.7378 0.0264 5.8651 0.0385

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