GENERAL INFO

Title: 000245027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClNO
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: -937.039201278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8444 -2.3721 2.2017 3.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2811 -73.3236 -81.3268 -8.5700 5.7787 2.3667

JOB |

Energies

Energy Value Units
SCF Done: -937.039179372 Eh
Zero-point correction 0.147848 Eh
Thermal correction to Energy 0.158586 Eh
Thermal correction to Enthalpy 0.159530 Eh
Thermal correction to Gibbs Free Energy 0.110169 Eh
Sum of electronic and zero-point Energies -936.891331 Eh
Sum of electronic and thermal Energies -936.880594 Eh
Sum of electronic and thermal Enthalpies -936.879649 Eh
Sum of electronic and thermal Free Energies -936.929010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4375 -3.1081 1.4657 3.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6353 -74.2678 -78.0052 -11.4659 3.7389 2.7345

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