GENERAL INFO

Title: 000030316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20893
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: -768.266647605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1417 0.8571 -0.5367 3.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0493 -105.0456 -120.1806 -1.9220 -1.3610 1.0435

JOB |

Energies

Energy Value Units
SCF Done: -768.266639563 Eh
Zero-point correction 0.329024 Eh
Thermal correction to Energy 0.346220 Eh
Thermal correction to Enthalpy 0.347164 Eh
Thermal correction to Gibbs Free Energy 0.282575 Eh
Sum of electronic and zero-point Energies -767.937616 Eh
Sum of electronic and thermal Energies -767.920420 Eh
Sum of electronic and thermal Enthalpies -767.919476 Eh
Sum of electronic and thermal Free Energies -767.984064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1234 -0.9417 0.5018 3.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5899 -105.0540 -120.1270 1.7398 1.6369 1.3842

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