GENERAL INFO

Title: 000233666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2
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: -925.228608589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3004 1.2643 -0.3621 2.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9433 -130.3924 -144.7377 -2.0487 2.8890 0.5293

JOB |

Energies

Energy Value Units
SCF Done: -925.228454268 Eh
Zero-point correction 0.441674 Eh
Thermal correction to Energy 0.463722 Eh
Thermal correction to Enthalpy 0.464666 Eh
Thermal correction to Gibbs Free Energy 0.387944 Eh
Sum of electronic and zero-point Energies -924.786780 Eh
Sum of electronic and thermal Energies -924.764732 Eh
Sum of electronic and thermal Enthalpies -924.763788 Eh
Sum of electronic and thermal Free Energies -924.840510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2635 -1.2165 0.6485 2.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1116 -131.1069 -144.1934 1.8596 -3.5960 -2.6801

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