GENERAL INFO

Title: 000101292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82818
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: -938.299685470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7552 -3.3479 0.9849 3.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2135 -77.8754 -78.6882 9.3620 -3.4865 -1.5547

JOB |

Energies

Energy Value Units
SCF Done: -938.299637653 Eh
Zero-point correction 0.170948 Eh
Thermal correction to Energy 0.182818 Eh
Thermal correction to Enthalpy 0.183762 Eh
Thermal correction to Gibbs Free Energy 0.130942 Eh
Sum of electronic and zero-point Energies -938.128690 Eh
Sum of electronic and thermal Energies -938.116820 Eh
Sum of electronic and thermal Enthalpies -938.115875 Eh
Sum of electronic and thermal Free Energies -938.168695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6368 -3.3431 -1.1847 3.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8590 -75.3492 -80.2805 10.6750 3.1358 -0.4119

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