GENERAL INFO

Title: 000042401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -844.376029212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4155 -1.5987 1.5081 2.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3993 -115.5982 -126.1719 -3.8365 0.3116 -0.7496

JOB |

Energies

Energy Value Units
SCF Done: -844.376004469 Eh
Zero-point correction 0.342220 Eh
Thermal correction to Energy 0.360048 Eh
Thermal correction to Enthalpy 0.360992 Eh
Thermal correction to Gibbs Free Energy 0.296048 Eh
Sum of electronic and zero-point Energies -844.033784 Eh
Sum of electronic and thermal Energies -844.015956 Eh
Sum of electronic and thermal Enthalpies -844.015012 Eh
Sum of electronic and thermal Free Energies -844.079957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4596 1.6175 1.4747 2.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5214 -115.5921 -126.1597 -4.0244 -0.8824 0.7716

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