GENERAL INFO

Title: 000271547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClNO3
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: -1087.28887652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7986 3.8876 -1.7652 4.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6789 -98.8267 -93.0388 0.4248 -5.6182 2.5591

JOB |

Energies

Energy Value Units
SCF Done: -1087.28886096 Eh
Zero-point correction 0.154014 Eh
Thermal correction to Energy 0.167424 Eh
Thermal correction to Enthalpy 0.168368 Eh
Thermal correction to Gibbs Free Energy 0.112052 Eh
Sum of electronic and zero-point Energies -1087.134847 Eh
Sum of electronic and thermal Energies -1087.121437 Eh
Sum of electronic and thermal Enthalpies -1087.120493 Eh
Sum of electronic and thermal Free Energies -1087.176809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0677 1.0758 -1.0780 4.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0140 -72.3870 -92.8684 12.3624 -3.5757 -3.1277

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