GENERAL INFO

Title: 000230201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClO
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: -921.048859131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8526 1.1421 1.0015 6.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2187 -76.4095 -75.4780 2.9874 3.5271 4.6120

JOB |

Energies

Energy Value Units
SCF Done: -921.048905314 Eh
Zero-point correction 0.159607 Eh
Thermal correction to Energy 0.170849 Eh
Thermal correction to Enthalpy 0.171794 Eh
Thermal correction to Gibbs Free Energy 0.120569 Eh
Sum of electronic and zero-point Energies -920.889299 Eh
Sum of electronic and thermal Energies -920.878056 Eh
Sum of electronic and thermal Enthalpies -920.877112 Eh
Sum of electronic and thermal Free Energies -920.928336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9659 0.9799 0.0699 6.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5551 -70.5090 -80.2817 -1.3301 -0.1734 -1.8543

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