GENERAL INFO

Title: 000004976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -790.267125980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0089 -0.9936 0.4496 1.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7733 -113.6825 -107.6110 1.3927 5.4452 -3.7738

JOB |

Energies

Energy Value Units
SCF Done: -790.267114545 Eh
Zero-point correction 0.346554 Eh
Thermal correction to Energy 0.364644 Eh
Thermal correction to Enthalpy 0.365588 Eh
Thermal correction to Gibbs Free Energy 0.298870 Eh
Sum of electronic and zero-point Energies -789.920560 Eh
Sum of electronic and thermal Energies -789.902471 Eh
Sum of electronic and thermal Enthalpies -789.901526 Eh
Sum of electronic and thermal Free Energies -789.968244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0552 -0.9880 -0.4588 1.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0416 -113.7297 -107.4749 -1.3020 5.5078 3.2926

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