GENERAL INFO

Title: 000096458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 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: -1486.78516839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6053 2.0005 0.7857 4.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1566 -149.6982 -152.6811 9.7054 -0.8768 6.5078

JOB |

Energies

Energy Value Units
SCF Done: -1486.78516774 Eh
Zero-point correction 0.306202 Eh
Thermal correction to Energy 0.327351 Eh
Thermal correction to Enthalpy 0.328295 Eh
Thermal correction to Gibbs Free Energy 0.253053 Eh
Sum of electronic and zero-point Energies -1486.478965 Eh
Sum of electronic and thermal Energies -1486.457817 Eh
Sum of electronic and thermal Enthalpies -1486.456873 Eh
Sum of electronic and thermal Free Energies -1486.532115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5213 2.2844 -0.0141 4.1974

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6601 -144.7547 -157.4102 8.9209 -4.5472 3.3237

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