GENERAL INFO

Title: 000103989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83356
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: -690.976656204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3097 -1.5411 -1.4217 2.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5925 -95.5513 -98.2801 10.0157 -1.7242 0.0576

JOB |

Energies

Energy Value Units
SCF Done: -690.976672831 Eh
Zero-point correction 0.293624 Eh
Thermal correction to Energy 0.310490 Eh
Thermal correction to Enthalpy 0.311434 Eh
Thermal correction to Gibbs Free Energy 0.248193 Eh
Sum of electronic and zero-point Energies -690.683049 Eh
Sum of electronic and thermal Energies -690.666183 Eh
Sum of electronic and thermal Enthalpies -690.665239 Eh
Sum of electronic and thermal Free Energies -690.728480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2268 2.0378 -0.5349 2.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6994 -97.3417 -98.6294 6.5648 3.4192 -0.0500

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