GENERAL INFO

Title: 000044668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -692.154242691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0604 2.5943 0.5881 2.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7992 -93.2857 -106.8124 -6.0663 4.5254 0.1434

JOB |

Energies

Energy Value Units
SCF Done: -692.154249228 Eh
Zero-point correction 0.319693 Eh
Thermal correction to Energy 0.333967 Eh
Thermal correction to Enthalpy 0.334911 Eh
Thermal correction to Gibbs Free Energy 0.277913 Eh
Sum of electronic and zero-point Energies -691.834556 Eh
Sum of electronic and thermal Energies -691.820283 Eh
Sum of electronic and thermal Enthalpies -691.819338 Eh
Sum of electronic and thermal Free Energies -691.876336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -2.6520 -0.2148 2.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3641 -93.9006 -106.7478 5.7221 -5.0006 -1.5436

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