GENERAL INFO

Title: 000123555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91245
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: -1238.88054606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7895 0.7328 0.3175 1.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8906 -125.6053 -127.9341 5.6303 0.1616 0.8951

JOB |

Energies

Energy Value Units
SCF Done: -1238.88055370 Eh
Zero-point correction 0.217454 Eh
Thermal correction to Energy 0.233581 Eh
Thermal correction to Enthalpy 0.234525 Eh
Thermal correction to Gibbs Free Energy 0.171579 Eh
Sum of electronic and zero-point Energies -1238.663099 Eh
Sum of electronic and thermal Energies -1238.646973 Eh
Sum of electronic and thermal Enthalpies -1238.646029 Eh
Sum of electronic and thermal Free Energies -1238.708975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7199 0.8618 -0.0114 1.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4494 -125.6316 -128.3162 1.9369 0.0427 -0.0275

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