GENERAL INFO

Title: 000143458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 1 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: -1238.88277654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1281 0.9233 -0.4712 1.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5634 -126.8216 -127.4307 -1.4232 2.3842 -1.0820

JOB |

Energies

Energy Value Units
SCF Done: -1238.88281692 Eh
Zero-point correction 0.217429 Eh
Thermal correction to Energy 0.233569 Eh
Thermal correction to Enthalpy 0.234513 Eh
Thermal correction to Gibbs Free Energy 0.171730 Eh
Sum of electronic and zero-point Energies -1238.665388 Eh
Sum of electronic and thermal Energies -1238.649248 Eh
Sum of electronic and thermal Enthalpies -1238.648304 Eh
Sum of electronic and thermal Free Energies -1238.711087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2552 0.8780 0.0092 1.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6173 -124.7003 -128.2828 -5.1456 -0.0670 0.0463

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