GENERAL INFO

Title: 000030718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 3
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: -862.023058000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -2.9817 -0.1008 2.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.1916 -90.7104 -128.8140 -0.0161 0.0271 2.1523

JOB |

Energies

Energy Value Units
SCF Done: -862.023020321 Eh
Zero-point correction 0.363899 Eh
Thermal correction to Energy 0.384261 Eh
Thermal correction to Enthalpy 0.385205 Eh
Thermal correction to Gibbs Free Energy 0.315323 Eh
Sum of electronic and zero-point Energies -861.659121 Eh
Sum of electronic and thermal Energies -861.638760 Eh
Sum of electronic and thermal Enthalpies -861.637816 Eh
Sum of electronic and thermal Free Energies -861.707698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.4050 0.1710 2.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.1907 -91.2428 -128.9258 0.0003 -0.0004 0.2884

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