GENERAL INFO

Title: 000047641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31186
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: -866.369264573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4266 0.9109 0.1099 1.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1806 -117.7927 -129.9115 0.6523 -0.7785 6.7034

JOB |

Energies

Energy Value Units
SCF Done: -866.369261040 Eh
Zero-point correction 0.356550 Eh
Thermal correction to Energy 0.375899 Eh
Thermal correction to Enthalpy 0.376844 Eh
Thermal correction to Gibbs Free Energy 0.305904 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 -866.063357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4186 -0.9202 0.0439 1.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1591 -117.1171 -130.7667 0.6147 0.6554 -5.8506

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