GENERAL INFO

Title: 000103885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -923.272626424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9204 -1.0406 0.0817 5.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
0.3337 -106.1650 -139.5161 -1.6403 -1.6289 5.8048

JOB |

Energies

Energy Value Units
SCF Done: -923.272657977 Eh
Zero-point correction 0.407020 Eh
Thermal correction to Energy 0.429668 Eh
Thermal correction to Enthalpy 0.430612 Eh
Thermal correction to Gibbs Free Energy 0.354681 Eh
Sum of electronic and zero-point Energies -922.865638 Eh
Sum of electronic and thermal Energies -922.842990 Eh
Sum of electronic and thermal Enthalpies -922.842046 Eh
Sum of electronic and thermal Free Energies -922.917977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3738 -0.9259 -0.1897 4.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.8645 -105.0950 -140.4901 3.9654 0.3893 -0.7806

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