GENERAL INFO

Title: 000249456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7ClN2O2
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: -952.168243761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5442 1.8740 -0.7960 6.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4707 -73.5961 -70.8990 6.8458 -0.7797 1.0598

JOB |

Energies

Energy Value Units
SCF Done: -952.168276481 Eh
Zero-point correction 0.129346 Eh
Thermal correction to Energy 0.139175 Eh
Thermal correction to Enthalpy 0.140119 Eh
Thermal correction to Gibbs Free Energy 0.093736 Eh
Sum of electronic and zero-point Energies -952.038930 Eh
Sum of electronic and thermal Energies -952.029102 Eh
Sum of electronic and thermal Enthalpies -952.028158 Eh
Sum of electronic and thermal Free Energies -952.074540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4645 2.2325 -0.4436 6.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5308 -74.4082 -70.6168 6.1720 0.6576 0.4361

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