GENERAL INFO

Title: 000157641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 1 N 1 O 1
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: -860.984689356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1026 -1.3239 0.0073 2.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4541 -58.8078 -70.3316 1.4651 -0.0302 -0.0107

JOB |

Energies

Energy Value Units
SCF Done: -860.984680849 Eh
Zero-point correction 0.136540 Eh
Thermal correction to Energy 0.146634 Eh
Thermal correction to Enthalpy 0.147579 Eh
Thermal correction to Gibbs Free Energy 0.101583 Eh
Sum of electronic and zero-point Energies -860.848140 Eh
Sum of electronic and thermal Energies -860.838046 Eh
Sum of electronic and thermal Enthalpies -860.837102 Eh
Sum of electronic and thermal Free Energies -860.883098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6731 1.8369 0.0065 2.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2219 -57.1681 -70.3323 1.7242 0.0197 0.0165

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