GENERAL INFO

Title: 000274417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClNO
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: -860.881526732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0043 2.3754 -0.5413 2.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5199 -71.0084 -63.2692 -2.4695 -0.8057 -0.2389

JOB |

Energies

Energy Value Units
SCF Done: -860.881529426 Eh
Zero-point correction 0.137142 Eh
Thermal correction to Energy 0.145747 Eh
Thermal correction to Enthalpy 0.146692 Eh
Thermal correction to Gibbs Free Energy 0.103308 Eh
Sum of electronic and zero-point Energies -860.744388 Eh
Sum of electronic and thermal Energies -860.735782 Eh
Sum of electronic and thermal Enthalpies -860.734838 Eh
Sum of electronic and thermal Free Energies -860.778222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7022 1.9642 -0.4360 2.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4789 -61.5592 -63.2387 6.0552 0.2295 -1.3650

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