GENERAL INFO

Title: 000002160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1
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: -829.501804257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3387 -0.2363 -0.3890 1.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6873 -120.9755 -116.4081 0.4735 3.0667 -4.7475

JOB |

Energies

Energy Value Units
SCF Done: -829.501812056 Eh
Zero-point correction 0.373330 Eh
Thermal correction to Energy 0.391660 Eh
Thermal correction to Enthalpy 0.392604 Eh
Thermal correction to Gibbs Free Energy 0.327202 Eh
Sum of electronic and zero-point Energies -829.128482 Eh
Sum of electronic and thermal Energies -829.110152 Eh
Sum of electronic and thermal Enthalpies -829.109208 Eh
Sum of electronic and thermal Free Energies -829.174610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3704 -0.1009 0.3345 1.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4882 -120.6277 -116.3981 -0.7647 3.4573 4.5631

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