GENERAL INFO

Title: 000055876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36849
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: -845.564893069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6984 -0.6215 0.6269 1.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5238 -122.3843 -117.6136 -4.7594 -1.2789 0.1644

JOB |

Energies

Energy Value Units
SCF Done: -845.564823919 Eh
Zero-point correction 0.364610 Eh
Thermal correction to Energy 0.382701 Eh
Thermal correction to Enthalpy 0.383645 Eh
Thermal correction to Gibbs Free Energy 0.319051 Eh
Sum of electronic and zero-point Energies -845.200214 Eh
Sum of electronic and thermal Energies -845.182123 Eh
Sum of electronic and thermal Enthalpies -845.181179 Eh
Sum of electronic and thermal Free Energies -845.245773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6425 0.7499 0.6373 1.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1329 -123.0675 -117.5885 -3.6384 1.6235 -0.0696

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