GENERAL INFO

Title: 000224494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClNO3
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: -1240.70131276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4654 1.5802 1.8037 4.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3573 -106.5639 -105.2142 2.4682 4.0763 8.1433

JOB |

Energies

Energy Value Units
SCF Done: -1240.70133871 Eh
Zero-point correction 0.201468 Eh
Thermal correction to Energy 0.217052 Eh
Thermal correction to Enthalpy 0.217996 Eh
Thermal correction to Gibbs Free Energy 0.155253 Eh
Sum of electronic and zero-point Energies -1240.499871 Eh
Sum of electronic and thermal Energies -1240.484287 Eh
Sum of electronic and thermal Enthalpies -1240.483342 Eh
Sum of electronic and thermal Free Energies -1240.546086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4393 2.4351 0.0198 4.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2602 -97.6434 -114.0428 -6.3621 -0.0441 0.0552

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