GENERAL INFO

Title: 000254775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClNO
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: -976.297628796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9666 -2.3602 0.2611 2.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7998 -75.5844 -84.5495 11.2066 -1.0699 -1.1388

JOB |

Energies

Energy Value Units
SCF Done: -976.297597579 Eh
Zero-point correction 0.174984 Eh
Thermal correction to Energy 0.187871 Eh
Thermal correction to Enthalpy 0.188815 Eh
Thermal correction to Gibbs Free Energy 0.133256 Eh
Sum of electronic and zero-point Energies -976.122613 Eh
Sum of electronic and thermal Energies -976.109727 Eh
Sum of electronic and thermal Enthalpies -976.108782 Eh
Sum of electronic and thermal Free Energies -976.164342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9830 -2.3678 0.0022 2.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9032 -75.5573 -84.6896 -12.0669 0.0503 -0.0291

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