GENERAL INFO

Title: 000049544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33246
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: -924.084931841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3905 -0.6300 0.7565 2.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5756 -131.3360 -141.4504 1.2314 -6.3657 -0.5441

JOB |

Energies

Energy Value Units
SCF Done: -924.084943224 Eh
Zero-point correction 0.420840 Eh
Thermal correction to Energy 0.441539 Eh
Thermal correction to Enthalpy 0.442483 Eh
Thermal correction to Gibbs Free Energy 0.369813 Eh
Sum of electronic and zero-point Energies -923.664103 Eh
Sum of electronic and thermal Energies -923.643405 Eh
Sum of electronic and thermal Enthalpies -923.642460 Eh
Sum of electronic and thermal Free Energies -923.715130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3448 -0.8076 -0.7305 2.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0438 -131.2016 -141.4388 -1.2034 -6.1214 0.3607

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