GENERAL INFO

Title: 000140057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -990.116000503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6519 2.6562 -0.0391 8.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9622 -76.2499 -78.2240 4.3032 0.7562 0.0628

JOB |

Energies

Energy Value Units
SCF Done: -990.115976256 Eh
Zero-point correction 0.134206 Eh
Thermal correction to Energy 0.144740 Eh
Thermal correction to Enthalpy 0.145684 Eh
Thermal correction to Gibbs Free Energy 0.097634 Eh
Sum of electronic and zero-point Energies -989.981770 Eh
Sum of electronic and thermal Energies -989.971237 Eh
Sum of electronic and thermal Enthalpies -989.970293 Eh
Sum of electronic and thermal Free Energies -990.018343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9169 -4.2156 0.0314 8.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3999 -78.4347 -78.2436 -2.2609 -0.0912 -0.0689

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