GENERAL INFO

Title: 000216986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125859
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: -841.966966934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9310 -0.9650 -0.0375 2.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1024 -103.2628 -131.4147 2.2334 2.7291 -0.3217

JOB |

Energies

Energy Value Units
SCF Done: -841.966973312 Eh
Zero-point correction 0.295008 Eh
Thermal correction to Energy 0.311334 Eh
Thermal correction to Enthalpy 0.312278 Eh
Thermal correction to Gibbs Free Energy 0.249672 Eh
Sum of electronic and zero-point Energies -841.671966 Eh
Sum of electronic and thermal Energies -841.655639 Eh
Sum of electronic and thermal Enthalpies -841.654695 Eh
Sum of electronic and thermal Free Energies -841.717301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9492 0.9283 0.0356 2.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7716 -103.3308 -131.4707 -2.2177 -2.4774 0.1293

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