GENERAL INFO

Title: 000243247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147862
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: -1050.31207546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1028 1.1425 1.3504 1.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9528 -96.5482 -88.5807 -6.2185 -5.5414 8.1791

JOB |

Energies

Energy Value Units
SCF Done: -1050.31207290 Eh
Zero-point correction 0.159496 Eh
Thermal correction to Energy 0.171242 Eh
Thermal correction to Enthalpy 0.172187 Eh
Thermal correction to Gibbs Free Energy 0.119921 Eh
Sum of electronic and zero-point Energies -1050.152577 Eh
Sum of electronic and thermal Energies -1050.140830 Eh
Sum of electronic and thermal Enthalpies -1050.139886 Eh
Sum of electronic and thermal Free Energies -1050.192152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2669 1.2400 1.2375 1.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5024 -93.5327 -89.5350 -7.6710 -4.3649 9.6599

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