GENERAL INFO

Title: 000261423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169201
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: -768.275224415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3486 -0.2238 -0.1592 4.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7873 -103.2048 -117.8943 -0.1130 -4.1974 -2.0171

JOB |

Energies

Energy Value Units
SCF Done: -768.275121904 Eh
Zero-point correction 0.332154 Eh
Thermal correction to Energy 0.347842 Eh
Thermal correction to Enthalpy 0.348786 Eh
Thermal correction to Gibbs Free Energy 0.290448 Eh
Sum of electronic and zero-point Energies -767.942967 Eh
Sum of electronic and thermal Energies -767.927280 Eh
Sum of electronic and thermal Enthalpies -767.926336 Eh
Sum of electronic and thermal Free Energies -767.984674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3561 0.0216 0.0424 4.3564

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9348 -103.1658 -118.3032 -0.0255 3.4953 2.0186

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