GENERAL INFO

Title: 000104024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -690.966940159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5431 -1.8406 1.1605 2.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2399 -96.6545 -97.8311 0.4742 -6.3329 -1.7406

JOB |

Energies

Energy Value Units
SCF Done: -690.966956693 Eh
Zero-point correction 0.293613 Eh
Thermal correction to Energy 0.310409 Eh
Thermal correction to Enthalpy 0.311353 Eh
Thermal correction to Gibbs Free Energy 0.247586 Eh
Sum of electronic and zero-point Energies -690.673344 Eh
Sum of electronic and thermal Energies -690.656548 Eh
Sum of electronic and thermal Enthalpies -690.655603 Eh
Sum of electronic and thermal Free Energies -690.719371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5545 -2.1648 0.1915 2.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8655 -95.7569 -99.5563 3.9593 -3.2642 -0.3070

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