GENERAL INFO

Title: 000279893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2
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: -924.015164411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0570 -0.0729 3.6583 3.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7126 -131.2859 -146.0720 -4.2752 -6.9838 -8.0564

JOB |

Energies

Energy Value Units
SCF Done: -924.015119902 Eh
Zero-point correction 0.414587 Eh
Thermal correction to Energy 0.438096 Eh
Thermal correction to Enthalpy 0.439040 Eh
Thermal correction to Gibbs Free Energy 0.358237 Eh
Sum of electronic and zero-point Energies -923.600533 Eh
Sum of electronic and thermal Energies -923.577024 Eh
Sum of electronic and thermal Enthalpies -923.576080 Eh
Sum of electronic and thermal Free Energies -923.656883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1130 -0.3089 -3.6445 3.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4729 -130.3023 -147.4579 3.6408 -7.9866 6.9019

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