GENERAL INFO

Title: 000008800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 2 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: -993.580836106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9007 4.4926 -0.0031 6.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8439 -77.8749 -87.5937 -7.2045 -0.0216 -0.0406

JOB |

Energies

Energy Value Units
SCF Done: -993.580837069 Eh
Zero-point correction 0.186885 Eh
Thermal correction to Energy 0.200219 Eh
Thermal correction to Enthalpy 0.201163 Eh
Thermal correction to Gibbs Free Energy 0.145502 Eh
Sum of electronic and zero-point Energies -993.393952 Eh
Sum of electronic and thermal Energies -993.380618 Eh
Sum of electronic and thermal Enthalpies -993.379674 Eh
Sum of electronic and thermal Free Energies -993.435335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0141 4.3653 -0.0012 6.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6495 -78.2033 -87.5935 -8.4988 -0.0232 -0.0394

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