GENERAL INFO

Title: 000059001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -769.427299968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9316 2.2516 0.7942 2.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1788 -104.4068 -117.7687 8.0414 -1.9577 3.4314

JOB |

Energies

Energy Value Units
SCF Done: -769.427309878 Eh
Zero-point correction 0.351698 Eh
Thermal correction to Energy 0.369152 Eh
Thermal correction to Enthalpy 0.370096 Eh
Thermal correction to Gibbs Free Energy 0.304815 Eh
Sum of electronic and zero-point Energies -769.075612 Eh
Sum of electronic and thermal Energies -769.058158 Eh
Sum of electronic and thermal Enthalpies -769.057213 Eh
Sum of electronic and thermal Free Energies -769.122495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0553 -2.2114 -0.7513 2.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7980 -105.4159 -118.0613 -8.2393 1.6270 3.2726

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