GENERAL INFO

Title: 000183335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 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: -1333.39148014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7549 -4.8101 -2.3262 6.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5027 -136.8607 -129.2007 27.9132 3.4029 0.2608

JOB |

Energies

Energy Value Units
SCF Done: -1333.39143260 Eh
Zero-point correction 0.263068 Eh
Thermal correction to Energy 0.280461 Eh
Thermal correction to Enthalpy 0.281406 Eh
Thermal correction to Gibbs Free Energy 0.216034 Eh
Sum of electronic and zero-point Energies -1333.128364 Eh
Sum of electronic and thermal Energies -1333.110971 Eh
Sum of electronic and thermal Enthalpies -1333.110027 Eh
Sum of electronic and thermal Free Energies -1333.175399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4999 -2.4274 -2.5510 6.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4186 -117.8475 -129.2950 11.0847 5.0708 1.2728

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