GENERAL INFO

Title: 000039061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -768.258431100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3903 0.6446 -0.7930 1.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0355 -100.3089 -108.5479 -6.3193 -3.7244 -4.5466

JOB |

Energies

Energy Value Units
SCF Done: -768.258343268 Eh
Zero-point correction 0.328319 Eh
Thermal correction to Energy 0.345808 Eh
Thermal correction to Enthalpy 0.346752 Eh
Thermal correction to Gibbs Free Energy 0.282983 Eh
Sum of electronic and zero-point Energies -767.930024 Eh
Sum of electronic and thermal Energies -767.912535 Eh
Sum of electronic and thermal Enthalpies -767.911591 Eh
Sum of electronic and thermal Free Energies -767.975360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4751 -0.5337 0.7202 1.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0692 -101.1492 -108.6892 6.8101 3.7426 -4.4176

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