GENERAL INFO

Title: 000241283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClNO2
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: -1050.32466450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3511 0.9478 -0.2797 1.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0770 -96.4866 -87.8966 6.7419 0.1541 -0.1129

JOB |

Energies

Energy Value Units
SCF Done: -1050.32468091 Eh
Zero-point correction 0.158813 Eh
Thermal correction to Energy 0.171227 Eh
Thermal correction to Enthalpy 0.172171 Eh
Thermal correction to Gibbs Free Energy 0.118457 Eh
Sum of electronic and zero-point Energies -1050.165868 Eh
Sum of electronic and thermal Energies -1050.153454 Eh
Sum of electronic and thermal Enthalpies -1050.152510 Eh
Sum of electronic and thermal Free Energies -1050.206224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3035 0.9614 0.2883 1.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9755 -95.6098 -87.9107 -7.1995 0.1968 -0.0186

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