GENERAL INFO

Title: 000027481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 N 1 O 3
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: -1086.07463550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2331 1.1646 -0.0769 3.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7302 -86.4185 -87.7285 -6.3475 0.6015 -0.3852

JOB |

Energies

Energy Value Units
SCF Done: -1086.07465684 Eh
Zero-point correction 0.132446 Eh
Thermal correction to Energy 0.145022 Eh
Thermal correction to Enthalpy 0.145966 Eh
Thermal correction to Gibbs Free Energy 0.090580 Eh
Sum of electronic and zero-point Energies -1085.942211 Eh
Sum of electronic and thermal Energies -1085.929635 Eh
Sum of electronic and thermal Enthalpies -1085.928691 Eh
Sum of electronic and thermal Free Energies -1085.984077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3014 -0.9565 -0.0321 3.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8932 -87.4569 -87.7926 7.1174 0.0276 -0.2722

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