GENERAL INFO

Title: 000153923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -842.005672986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2732 -1.4331 -0.0945 1.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0903 -106.4823 -126.4636 -3.3395 -3.7857 0.3066

JOB |

Energies

Energy Value Units
SCF Done: -842.005668806 Eh
Zero-point correction 0.295722 Eh
Thermal correction to Energy 0.312380 Eh
Thermal correction to Enthalpy 0.313325 Eh
Thermal correction to Gibbs Free Energy 0.252027 Eh
Sum of electronic and zero-point Energies -841.709946 Eh
Sum of electronic and thermal Energies -841.693288 Eh
Sum of electronic and thermal Enthalpies -841.692344 Eh
Sum of electronic and thermal Free Energies -841.753642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4804 1.3772 0.0996 1.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6774 -107.4723 -126.6049 4.9562 3.6759 -0.0956

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