GENERAL INFO

Title: 000249845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2
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: -689.740557137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6785 2.1846 0.0111 2.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0058 -84.1668 -108.3538 -4.1042 -0.8635 -1.4057

JOB |

Energies

Energy Value Units
SCF Done: -689.740570837 Eh
Zero-point correction 0.269899 Eh
Thermal correction to Energy 0.285784 Eh
Thermal correction to Enthalpy 0.286728 Eh
Thermal correction to Gibbs Free Energy 0.224883 Eh
Sum of electronic and zero-point Energies -689.470672 Eh
Sum of electronic and thermal Energies -689.454787 Eh
Sum of electronic and thermal Enthalpies -689.453843 Eh
Sum of electronic and thermal Free Energies -689.515688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6614 2.1875 0.0988 2.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0049 -84.2840 -108.4447 -4.2479 -0.8236 -0.5708

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