GENERAL INFO

Title: 000097529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1202.73469642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2167 -5.1095 1.4757 5.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8027 -118.7397 -103.5395 1.8907 -6.2891 2.6467

JOB |

Energies

Energy Value Units
SCF Done: -1202.73476077 Eh
Zero-point correction 0.197320 Eh
Thermal correction to Energy 0.212554 Eh
Thermal correction to Enthalpy 0.213498 Eh
Thermal correction to Gibbs Free Energy 0.153766 Eh
Sum of electronic and zero-point Energies -1202.537441 Eh
Sum of electronic and thermal Energies -1202.522207 Eh
Sum of electronic and thermal Enthalpies -1202.521262 Eh
Sum of electronic and thermal Free Energies -1202.580995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0230 -5.3146 -0.6874 5.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3410 -116.8417 -103.5047 -3.0713 -5.0987 -0.4838

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