GENERAL INFO

Title: 000074334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 1 N 2 O 2
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: -1104.34742755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0359 0.5117 0.2961 4.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6586 -101.0123 -93.5029 -13.2167 -2.8103 -5.2888

JOB |

Energies

Energy Value Units
SCF Done: -1104.34742554 Eh
Zero-point correction 0.152431 Eh
Thermal correction to Energy 0.164961 Eh
Thermal correction to Enthalpy 0.165905 Eh
Thermal correction to Gibbs Free Energy 0.112303 Eh
Sum of electronic and zero-point Energies -1104.194995 Eh
Sum of electronic and thermal Energies -1104.182465 Eh
Sum of electronic and thermal Enthalpies -1104.181521 Eh
Sum of electronic and thermal Free Energies -1104.235122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0367 -0.5453 -0.2154 4.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6028 -100.7975 -93.6123 13.3979 2.8843 -5.5275

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