GENERAL INFO

Title: 000235581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2
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: -690.954156381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -3.0211 -0.1415 3.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0319 -97.5419 -90.9937 -0.2938 5.5905 -0.2153

JOB |

Energies

Energy Value Units
SCF Done: -690.954199917 Eh
Zero-point correction 0.293690 Eh
Thermal correction to Energy 0.309505 Eh
Thermal correction to Enthalpy 0.310449 Eh
Thermal correction to Gibbs Free Energy 0.250426 Eh
Sum of electronic and zero-point Energies -690.660510 Eh
Sum of electronic and thermal Energies -690.644695 Eh
Sum of electronic and thermal Enthalpies -690.643751 Eh
Sum of electronic and thermal Free Energies -690.703774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 3.0240 -0.0135 3.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8369 -98.1699 -91.1817 -0.0828 -5.8494 0.0889

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