GENERAL INFO

Title: 000246593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClNO2
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: -1051.48602364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8060 0.0022 -0.0005 4.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2704 -96.1980 -87.9204 0.0052 -0.0028 10.4929

JOB |

Energies

Energy Value Units
SCF Done: -1051.48603743 Eh
Zero-point correction 0.177951 Eh
Thermal correction to Energy 0.191138 Eh
Thermal correction to Enthalpy 0.192082 Eh
Thermal correction to Gibbs Free Energy 0.136727 Eh
Sum of electronic and zero-point Energies -1051.308086 Eh
Sum of electronic and thermal Energies -1051.294900 Eh
Sum of electronic and thermal Enthalpies -1051.293955 Eh
Sum of electronic and thermal Free Energies -1051.349311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8056 -0.0003 0.0014 4.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1788 -102.8777 -81.2406 -0.0002 0.0003 3.1926

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