GENERAL INFO

Title: 000077690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -769.493079518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 -2.4967 2.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4470 -102.1380 -114.8014 -0.0234 0.0047 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -769.493079533 Eh
Zero-point correction 0.346981 Eh
Thermal correction to Energy 0.366614 Eh
Thermal correction to Enthalpy 0.367558 Eh
Thermal correction to Gibbs Free Energy 0.300005 Eh
Sum of electronic and zero-point Energies -769.146099 Eh
Sum of electronic and thermal Energies -769.126465 Eh
Sum of electronic and thermal Enthalpies -769.125521 Eh
Sum of electronic and thermal Free Energies -769.193075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0007 -2.4967 2.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4469 -102.1380 -115.0377 -0.0157 0.0079 -0.0004

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