GENERAL INFO

Title: 000093862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 O 1
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: -921.062389074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6380 2.0819 -0.0002 6.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1183 -68.5835 -77.3464 -2.5952 0.0010 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -921.062383488 Eh
Zero-point correction 0.159839 Eh
Thermal correction to Energy 0.170718 Eh
Thermal correction to Enthalpy 0.171663 Eh
Thermal correction to Gibbs Free Energy 0.122466 Eh
Sum of electronic and zero-point Energies -920.902544 Eh
Sum of electronic and thermal Energies -920.891665 Eh
Sum of electronic and thermal Enthalpies -920.890721 Eh
Sum of electronic and thermal Free Energies -920.939917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9197 -1.0404 -0.0002 6.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5138 -70.4356 -77.3462 5.7024 0.0008 -0.0004

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