GENERAL INFO

Title: 000255626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClNO3
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: -1163.51773881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6660 0.0077 -0.0010 5.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0997 -98.5535 -100.1983 -15.3922 0.0256 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1163.51770361 Eh
Zero-point correction 0.167789 Eh
Thermal correction to Energy 0.181091 Eh
Thermal correction to Enthalpy 0.182035 Eh
Thermal correction to Gibbs Free Energy 0.127015 Eh
Sum of electronic and zero-point Energies -1163.349914 Eh
Sum of electronic and thermal Energies -1163.336612 Eh
Sum of electronic and thermal Enthalpies -1163.335668 Eh
Sum of electronic and thermal Free Energies -1163.390689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6560 -0.3386 0.0002 5.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9304 -100.2455 -100.1985 -14.7843 -0.0017 -0.0005

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