GENERAL INFO

Title: 000209791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -767.057216817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3887 -1.3663 -0.0632 4.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9569 -104.5254 -112.5311 0.5792 2.8923 -2.2498

JOB |

Energies

Energy Value Units
SCF Done: -767.057197327 Eh
Zero-point correction 0.305339 Eh
Thermal correction to Energy 0.321902 Eh
Thermal correction to Enthalpy 0.322846 Eh
Thermal correction to Gibbs Free Energy 0.261449 Eh
Sum of electronic and zero-point Energies -766.751859 Eh
Sum of electronic and thermal Energies -766.735295 Eh
Sum of electronic and thermal Enthalpies -766.734351 Eh
Sum of electronic and thermal Free Energies -766.795749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3008 1.6096 0.2155 4.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5443 -103.8516 -112.9310 -0.9704 -2.7574 -1.3113

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