GENERAL INFO

Title: 000257837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2
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: -769.474849522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -2.1812 -0.5035 2.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8857 -112.3257 -102.9091 -0.0329 0.0217 -2.8230

JOB |

Energies

Energy Value Units
SCF Done: -769.474803122 Eh
Zero-point correction 0.349567 Eh
Thermal correction to Energy 0.368283 Eh
Thermal correction to Enthalpy 0.369227 Eh
Thermal correction to Gibbs Free Energy 0.298498 Eh
Sum of electronic and zero-point Energies -769.125236 Eh
Sum of electronic and thermal Energies -769.106520 Eh
Sum of electronic and thermal Enthalpies -769.105576 Eh
Sum of electronic and thermal Free Energies -769.176305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.2336 0.1457 2.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8842 -112.9975 -102.2590 0.0006 -0.0057 -1.1969

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