GENERAL INFO

Title: 000235585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2
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: -726.645502056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6174 -0.0832 0.0148 3.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3044 -88.6294 -111.4563 7.8331 -3.4680 3.3936

JOB |

Energies

Energy Value Units
SCF Done: -726.645499041 Eh
Zero-point correction 0.256811 Eh
Thermal correction to Energy 0.271564 Eh
Thermal correction to Enthalpy 0.272508 Eh
Thermal correction to Gibbs Free Energy 0.214470 Eh
Sum of electronic and zero-point Energies -726.388688 Eh
Sum of electronic and thermal Energies -726.373935 Eh
Sum of electronic and thermal Enthalpies -726.372991 Eh
Sum of electronic and thermal Free Energies -726.431029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6152 0.1432 0.0417 3.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6540 -88.6796 -111.7039 7.4596 3.4913 -2.7469

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