GENERAL INFO

Title: 000289683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2
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: -768.240722121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8619 0.5170 0.0909 8.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9116 -99.6856 -120.1069 -1.4676 -0.5868 5.5330

JOB |

Energies

Energy Value Units
SCF Done: -768.240708130 Eh
Zero-point correction 0.326956 Eh
Thermal correction to Energy 0.345301 Eh
Thermal correction to Enthalpy 0.346245 Eh
Thermal correction to Gibbs Free Energy 0.278579 Eh
Sum of electronic and zero-point Energies -767.913753 Eh
Sum of electronic and thermal Energies -767.895407 Eh
Sum of electronic and thermal Enthalpies -767.894463 Eh
Sum of electronic and thermal Free Energies -767.962129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8664 0.4478 0.0748 8.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6384 -99.3692 -120.4106 -1.4714 -0.5077 4.9339

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