GENERAL INFO

Title: 000038764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24716
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: -790.278596667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3814 1.0148 0.6079 6.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9124 -116.8251 -116.4036 -6.0462 -2.5785 -8.5906

JOB |

Energies

Energy Value Units
SCF Done: -790.278596812 Eh
Zero-point correction 0.343464 Eh
Thermal correction to Energy 0.363125 Eh
Thermal correction to Enthalpy 0.364070 Eh
Thermal correction to Gibbs Free Energy 0.291724 Eh
Sum of electronic and zero-point Energies -789.935133 Eh
Sum of electronic and thermal Energies -789.915471 Eh
Sum of electronic and thermal Enthalpies -789.914527 Eh
Sum of electronic and thermal Free Energies -789.986873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3689 -1.0678 0.6472 6.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7421 -116.7034 -116.6153 -6.7708 2.9662 8.6221

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