GENERAL INFO

Title: 000068274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 4
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: -951.287865559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6389 -2.5617 -0.4678 2.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6061 -112.5711 -141.3411 3.5538 -4.7235 4.4027

JOB |

Energies

Energy Value Units
SCF Done: -951.287839943 Eh
Zero-point correction 0.303961 Eh
Thermal correction to Energy 0.321983 Eh
Thermal correction to Enthalpy 0.322927 Eh
Thermal correction to Gibbs Free Energy 0.255459 Eh
Sum of electronic and zero-point Energies -950.983879 Eh
Sum of electronic and thermal Energies -950.965857 Eh
Sum of electronic and thermal Enthalpies -950.964913 Eh
Sum of electronic and thermal Free Energies -951.032381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0861 -2.6798 0.0228 2.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6596 -113.0892 -142.8366 -2.2776 -0.3831 -0.9441

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