GENERAL INFO

Title: 000215673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127273
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: -924.045551248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3771 0.0033 -0.1090 0.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0344 -131.7642 -130.4743 0.9716 -5.2777 1.6274

JOB |

Energies

Energy Value Units
SCF Done: -924.045426029 Eh
Zero-point correction 0.421457 Eh
Thermal correction to Energy 0.440272 Eh
Thermal correction to Enthalpy 0.441216 Eh
Thermal correction to Gibbs Free Energy 0.374134 Eh
Sum of electronic and zero-point Energies -923.623969 Eh
Sum of electronic and thermal Energies -923.605154 Eh
Sum of electronic and thermal Enthalpies -923.604210 Eh
Sum of electronic and thermal Free Energies -923.671292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3811 0.0254 0.0901 0.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7283 -131.8484 -130.8177 -1.0713 -5.4753 -1.3756

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