GENERAL INFO

Title: 000073342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -866.369264527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4267 0.9109 0.1098 1.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1807 -117.7914 -129.9128 0.6515 -0.7779 6.7017

JOB |

Energies

Energy Value Units
SCF Done: -866.369261143 Eh
Zero-point correction 0.356550 Eh
Thermal correction to Energy 0.375900 Eh
Thermal correction to Enthalpy 0.376844 Eh
Thermal correction to Gibbs Free Energy 0.305905 Eh
Sum of electronic and zero-point Energies -866.012711 Eh
Sum of electronic and thermal Energies -865.993362 Eh
Sum of electronic and thermal Enthalpies -865.992417 Eh
Sum of electronic and thermal Free Energies -866.063356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4187 -0.9202 0.0439 1.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1595 -117.1176 -130.7660 0.6145 0.6554 -5.8507

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