GENERAL INFO

Title: 000055911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36842
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: -690.863216432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7437 -1.5657 -0.6674 2.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4019 -90.4591 -105.8810 -10.6547 -1.0275 0.1763

JOB |

Energies

Energy Value Units
SCF Done: -690.863238358 Eh
Zero-point correction 0.291299 Eh
Thermal correction to Energy 0.307979 Eh
Thermal correction to Enthalpy 0.308923 Eh
Thermal correction to Gibbs Free Energy 0.245472 Eh
Sum of electronic and zero-point Energies -690.571939 Eh
Sum of electronic and thermal Energies -690.555260 Eh
Sum of electronic and thermal Enthalpies -690.554316 Eh
Sum of electronic and thermal Free Energies -690.617766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8087 -1.4651 0.7213 2.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2129 -91.4272 -105.8493 10.8150 -1.4995 -0.6834

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