GENERAL INFO

Title: 000130759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2
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: -922.844677936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9563 0.6840 -0.7196 4.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6306 -126.6452 -144.4758 -8.1441 0.9710 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -922.844663230 Eh
Zero-point correction 0.394372 Eh
Thermal correction to Energy 0.416243 Eh
Thermal correction to Enthalpy 0.417187 Eh
Thermal correction to Gibbs Free Energy 0.343442 Eh
Sum of electronic and zero-point Energies -922.450291 Eh
Sum of electronic and thermal Energies -922.428421 Eh
Sum of electronic and thermal Enthalpies -922.427476 Eh
Sum of electronic and thermal Free Energies -922.501221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8999 -0.9575 0.7136 4.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5371 -127.7885 -144.4730 6.7823 -0.9086 0.2224

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