GENERAL INFO

Title: 000200455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120155
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: -769.424089337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8443 -1.5380 -0.3015 2.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6286 -108.2924 -117.9193 -2.0919 1.8561 2.2058

JOB |

Energies

Energy Value Units
SCF Done: -769.424028185 Eh
Zero-point correction 0.349864 Eh
Thermal correction to Energy 0.368223 Eh
Thermal correction to Enthalpy 0.369167 Eh
Thermal correction to Gibbs Free Energy 0.301647 Eh
Sum of electronic and zero-point Energies -769.074164 Eh
Sum of electronic and thermal Energies -769.055805 Eh
Sum of electronic and thermal Enthalpies -769.054861 Eh
Sum of electronic and thermal Free Energies -769.122382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7434 -1.6211 -0.4363 2.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2074 -108.3106 -118.2313 -1.7388 0.6787 2.0925

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