GENERAL INFO

Title: 000157805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1128.78378346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7228 0.5912 1.3742 1.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4119 -89.1090 -102.4771 11.7046 -5.3936 -1.0182

JOB |

Energies

Energy Value Units
SCF Done: -1128.78376591 Eh
Zero-point correction 0.215722 Eh
Thermal correction to Energy 0.230306 Eh
Thermal correction to Enthalpy 0.231250 Eh
Thermal correction to Gibbs Free Energy 0.174118 Eh
Sum of electronic and zero-point Energies -1128.568044 Eh
Sum of electronic and thermal Energies -1128.553460 Eh
Sum of electronic and thermal Enthalpies -1128.552516 Eh
Sum of electronic and thermal Free Energies -1128.609648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7447 0.6616 1.3294 1.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0813 -87.5134 -101.7178 10.0293 -4.3589 -2.1515

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