GENERAL INFO

Title: 000023537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -938.307429618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7774 -2.3010 -0.0107 2.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0537 -74.2020 -80.4197 17.9781 0.0322 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -938.307411043 Eh
Zero-point correction 0.169656 Eh
Thermal correction to Energy 0.181093 Eh
Thermal correction to Enthalpy 0.182037 Eh
Thermal correction to Gibbs Free Energy 0.131536 Eh
Sum of electronic and zero-point Energies -938.137755 Eh
Sum of electronic and thermal Energies -938.126318 Eh
Sum of electronic and thermal Enthalpies -938.125374 Eh
Sum of electronic and thermal Free Energies -938.175875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6378 -2.3435 0.0115 2.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8705 -72.8367 -80.4189 -18.3078 0.0421 0.0039

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