GENERAL INFO

Title: 000277835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClN2O3
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: -1103.43737617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5360 3.3584 3.5302 5.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8636 -79.7497 -87.0202 6.5399 -7.8240 -5.6851

JOB |

Energies

Energy Value Units
SCF Done: -1103.43732756 Eh
Zero-point correction 0.143213 Eh
Thermal correction to Energy 0.157046 Eh
Thermal correction to Enthalpy 0.157990 Eh
Thermal correction to Gibbs Free Energy 0.101225 Eh
Sum of electronic and zero-point Energies -1103.294114 Eh
Sum of electronic and thermal Energies -1103.280281 Eh
Sum of electronic and thermal Enthalpies -1103.279337 Eh
Sum of electronic and thermal Free Energies -1103.336103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4974 3.6545 -3.5357 5.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6023 -74.1464 -88.1800 -1.5105 -4.4562 8.2771

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