GENERAL INFO

Title: 000206793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2
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: -769.462741674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7313 0.5554 -0.5555 2.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8550 -103.0798 -118.7630 -1.2525 2.9225 -1.3871

JOB |

Energies

Energy Value Units
SCF Done: -769.462707115 Eh
Zero-point correction 0.352983 Eh
Thermal correction to Energy 0.370150 Eh
Thermal correction to Enthalpy 0.371094 Eh
Thermal correction to Gibbs Free Energy 0.308348 Eh
Sum of electronic and zero-point Energies -769.109724 Eh
Sum of electronic and thermal Energies -769.092557 Eh
Sum of electronic and thermal Enthalpies -769.091613 Eh
Sum of electronic and thermal Free Energies -769.154359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7427 -0.5015 -0.5503 2.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4654 -103.1388 -118.7724 -1.2146 -2.8402 1.3788

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