GENERAL INFO

Title: 000055156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 N 1 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: -1050.29007837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0797 -4.1155 -0.9361 4.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9232 -89.9270 -90.6632 -9.5180 -3.1232 1.2646

JOB |

Energies

Energy Value Units
SCF Done: -1050.29001605 Eh
Zero-point correction 0.159297 Eh
Thermal correction to Energy 0.171453 Eh
Thermal correction to Enthalpy 0.172397 Eh
Thermal correction to Gibbs Free Energy 0.119915 Eh
Sum of electronic and zero-point Energies -1050.130719 Eh
Sum of electronic and thermal Energies -1050.118563 Eh
Sum of electronic and thermal Enthalpies -1050.117619 Eh
Sum of electronic and thermal Free Energies -1050.170101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4848 3.8665 1.0086 4.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5434 -90.8456 -90.8588 9.7671 3.3991 0.6483

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