GENERAL INFO

Title: 000085680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -1013.43439651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0821 -1.8236 -1.7098 3.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8360 -84.3003 -83.2924 6.3677 1.5324 -2.8697

JOB |

Energies

Energy Value Units
SCF Done: -1013.43436742 Eh
Zero-point correction 0.175015 Eh
Thermal correction to Energy 0.187858 Eh
Thermal correction to Enthalpy 0.188803 Eh
Thermal correction to Gibbs Free Energy 0.133565 Eh
Sum of electronic and zero-point Energies -1013.259352 Eh
Sum of electronic and thermal Energies -1013.246509 Eh
Sum of electronic and thermal Enthalpies -1013.245565 Eh
Sum of electronic and thermal Free Energies -1013.300803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5294 1.5206 1.3690 3.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6131 -81.3739 -82.4832 -7.1445 -1.4901 -1.5688

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