GENERAL INFO

Title: 000134449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 3
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: -741.453940184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7244 1.2718 -0.0002 3.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2944 -93.3671 -109.4307 3.8469 0.0003 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -741.453939660 Eh
Zero-point correction 0.223468 Eh
Thermal correction to Energy 0.236362 Eh
Thermal correction to Enthalpy 0.237306 Eh
Thermal correction to Gibbs Free Energy 0.183192 Eh
Sum of electronic and zero-point Energies -741.230472 Eh
Sum of electronic and thermal Energies -741.217578 Eh
Sum of electronic and thermal Enthalpies -741.216634 Eh
Sum of electronic and thermal Free Energies -741.270747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7292 -1.2575 0.0002 3.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2383 -93.4268 -109.4307 -3.7522 0.0003 0.0012

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