GENERAL INFO

Title: 000272257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2
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: -841.931346254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4732 -7.0077 -0.7884 7.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5298 -149.0413 -114.6524 -8.6614 -2.2149 -6.0695

JOB |

Energies

Energy Value Units
SCF Done: -841.931398341 Eh
Zero-point correction 0.294569 Eh
Thermal correction to Energy 0.312198 Eh
Thermal correction to Enthalpy 0.313142 Eh
Thermal correction to Gibbs Free Energy 0.245988 Eh
Sum of electronic and zero-point Energies -841.636829 Eh
Sum of electronic and thermal Energies -841.619201 Eh
Sum of electronic and thermal Enthalpies -841.618257 Eh
Sum of electronic and thermal Free Energies -841.685410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2332 -6.8075 -2.0099 7.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8894 -147.0097 -117.9955 -6.8685 -3.0009 -12.0332

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