GENERAL INFO

Title: 000015676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -922.820587628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5889 0.8779 3.6658 3.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5094 -128.2397 -143.9556 0.4766 5.6531 -3.2793

JOB |

Energies

Energy Value Units
SCF Done: -922.820552330 Eh
Zero-point correction 0.394547 Eh
Thermal correction to Energy 0.415303 Eh
Thermal correction to Enthalpy 0.416247 Eh
Thermal correction to Gibbs Free Energy 0.344808 Eh
Sum of electronic and zero-point Energies -922.426006 Eh
Sum of electronic and thermal Energies -922.405250 Eh
Sum of electronic and thermal Enthalpies -922.404305 Eh
Sum of electronic and thermal Free Energies -922.475745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5086 0.3616 -3.7640 3.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7643 -127.6407 -144.1929 -0.1747 6.5720 1.8906

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