GENERAL INFO

Title: 000103888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83433
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: -924.046354464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9056 0.3144 -0.1952 5.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5490 -136.5643 -134.2885 1.8152 3.8408 0.7052

JOB |

Energies

Energy Value Units
SCF Done: -924.046309708 Eh
Zero-point correction 0.414989 Eh
Thermal correction to Energy 0.438195 Eh
Thermal correction to Enthalpy 0.439139 Eh
Thermal correction to Gibbs Free Energy 0.361403 Eh
Sum of electronic and zero-point Energies -923.631320 Eh
Sum of electronic and thermal Energies -923.608115 Eh
Sum of electronic and thermal Enthalpies -923.607171 Eh
Sum of electronic and thermal Free Energies -923.684907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9070 0.3511 -0.0097 5.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5944 -136.6648 -134.2412 0.0648 3.9646 0.4649

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