GENERAL INFO

Title: 000078899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51849
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: -692.138072772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9309 1.0027 1.0580 3.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0249 -97.9366 -103.0593 -1.3436 3.7976 3.8789

JOB |

Energies

Energy Value Units
SCF Done: -692.138059425 Eh
Zero-point correction 0.316388 Eh
Thermal correction to Energy 0.333052 Eh
Thermal correction to Enthalpy 0.333996 Eh
Thermal correction to Gibbs Free Energy 0.270175 Eh
Sum of electronic and zero-point Energies -691.821672 Eh
Sum of electronic and thermal Energies -691.805007 Eh
Sum of electronic and thermal Enthalpies -691.804063 Eh
Sum of electronic and thermal Free Energies -691.867885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8793 -1.3597 -0.7595 3.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5547 -96.3431 -104.6773 0.5046 -3.9174 1.9461

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