GENERAL INFO

Title: 000034551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -689.706500194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1226 -0.0001 0.0723 1.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8304 -87.2575 -109.4691 0.0013 -1.5497 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -689.706498513 Eh
Zero-point correction 0.266676 Eh
Thermal correction to Energy 0.281774 Eh
Thermal correction to Enthalpy 0.282718 Eh
Thermal correction to Gibbs Free Energy 0.223553 Eh
Sum of electronic and zero-point Energies -689.439823 Eh
Sum of electronic and thermal Energies -689.424725 Eh
Sum of electronic and thermal Enthalpies -689.423780 Eh
Sum of electronic and thermal Free Energies -689.482946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1233 -0.0001 0.0609 1.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8830 -87.2575 -109.5000 0.0012 -1.2563 0.0040

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