GENERAL INFO

Title: 000124473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 1 N 5
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: -1310.21230751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4365 1.5889 0.0005 1.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2053 -142.8492 -123.3428 7.7540 0.0001 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1310.21230113 Eh
Zero-point correction 0.223487 Eh
Thermal correction to Energy 0.238863 Eh
Thermal correction to Enthalpy 0.239808 Eh
Thermal correction to Gibbs Free Energy 0.180185 Eh
Sum of electronic and zero-point Energies -1309.988815 Eh
Sum of electronic and thermal Energies -1309.973438 Eh
Sum of electronic and thermal Enthalpies -1309.972494 Eh
Sum of electronic and thermal Free Energies -1310.032116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0936 1.6457 0.0008 1.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7932 -145.0707 -123.3425 -1.3776 -0.0019 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License