GENERAL INFO

Title: 000135834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -924.083268771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1212 1.8643 -2.3551 5.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2767 -125.3964 -139.0852 -4.9044 -3.1397 0.1381

JOB |

Energies

Energy Value Units
SCF Done: -924.083258228 Eh
Zero-point correction 0.418259 Eh
Thermal correction to Energy 0.440501 Eh
Thermal correction to Enthalpy 0.441445 Eh
Thermal correction to Gibbs Free Energy 0.363228 Eh
Sum of electronic and zero-point Energies -923.664999 Eh
Sum of electronic and thermal Energies -923.642757 Eh
Sum of electronic and thermal Enthalpies -923.641813 Eh
Sum of electronic and thermal Free Energies -923.720030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9904 -2.2942 -2.1953 5.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3919 -126.5915 -139.0183 -7.1252 2.8064 -1.1062

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