GENERAL INFO

Title: 000036635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23691
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: -790.250326526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7418 0.5490 0.1851 0.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4845 -108.1923 -118.6287 3.7441 -2.6650 -3.6929

JOB |

Energies

Energy Value Units
SCF Done: -790.250336639 Eh
Zero-point correction 0.344945 Eh
Thermal correction to Energy 0.362931 Eh
Thermal correction to Enthalpy 0.363875 Eh
Thermal correction to Gibbs Free Energy 0.299082 Eh
Sum of electronic and zero-point Energies -789.905392 Eh
Sum of electronic and thermal Energies -789.887406 Eh
Sum of electronic and thermal Enthalpies -789.886462 Eh
Sum of electronic and thermal Free Energies -789.951254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6285 -0.6692 -0.2068 0.9410

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0582 -109.7467 -118.4946 -4.6947 3.3714 -3.2602

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