GENERAL INFO

Title: 000064607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39917
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: -692.160182940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5370 3.0162 -0.1643 4.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2521 -101.2965 -104.4534 -10.9614 -1.2454 -0.1087

JOB |

Energies

Energy Value Units
SCF Done: -692.160196552 Eh
Zero-point correction 0.322359 Eh
Thermal correction to Energy 0.335710 Eh
Thermal correction to Enthalpy 0.336654 Eh
Thermal correction to Gibbs Free Energy 0.281852 Eh
Sum of electronic and zero-point Energies -691.837838 Eh
Sum of electronic and thermal Energies -691.824487 Eh
Sum of electronic and thermal Enthalpies -691.823542 Eh
Sum of electronic and thermal Free Energies -691.878344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5168 -3.0374 -0.2034 4.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8599 -101.4740 -104.4289 -11.3317 1.2042 0.0566

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