GENERAL INFO

Title: 000043660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -845.515159966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5065 1.1459 0.4969 1.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0061 -118.7574 -117.6713 -5.6870 -8.4905 1.2172

JOB |

Energies

Energy Value Units
SCF Done: -845.515137135 Eh
Zero-point correction 0.363237 Eh
Thermal correction to Energy 0.381607 Eh
Thermal correction to Enthalpy 0.382551 Eh
Thermal correction to Gibbs Free Energy 0.316253 Eh
Sum of electronic and zero-point Energies -845.151900 Eh
Sum of electronic and thermal Energies -845.133530 Eh
Sum of electronic and thermal Enthalpies -845.132586 Eh
Sum of electronic and thermal Free Energies -845.198884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8723 0.8815 -0.5288 1.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4203 -123.1907 -116.9863 5.6420 -8.1682 1.7369

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