GENERAL INFO

Title: 000045569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 1 N 2 O 1
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: -1029.19995912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1639 -7.6024 2.5742 8.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4840 -88.7979 -86.1321 -17.5716 0.9765 -1.6825

JOB |

Energies

Energy Value Units
SCF Done: -1029.19997657 Eh
Zero-point correction 0.146266 Eh
Thermal correction to Energy 0.159274 Eh
Thermal correction to Enthalpy 0.160218 Eh
Thermal correction to Gibbs Free Energy 0.105263 Eh
Sum of electronic and zero-point Energies -1029.053711 Eh
Sum of electronic and thermal Energies -1029.040703 Eh
Sum of electronic and thermal Enthalpies -1029.039759 Eh
Sum of electronic and thermal Free Energies -1029.094714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1274 -7.4051 -3.8825 8.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2988 -85.3135 -91.0115 -11.1293 -12.4339 -3.3550

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