GENERAL INFO

Title: 000271166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO2
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: -958.110842764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4427 5.4049 0.4995 5.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0939 -72.2733 -78.1194 -5.9263 -3.8599 -5.7777

JOB |

Energies

Energy Value Units
SCF Done: -958.110814592 Eh
Zero-point correction 0.156639 Eh
Thermal correction to Energy 0.168617 Eh
Thermal correction to Enthalpy 0.169561 Eh
Thermal correction to Gibbs Free Energy 0.117158 Eh
Sum of electronic and zero-point Energies -957.954175 Eh
Sum of electronic and thermal Energies -957.942198 Eh
Sum of electronic and thermal Enthalpies -957.941254 Eh
Sum of electronic and thermal Free Energies -957.993656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0622 5.3050 0.6237 5.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8778 -75.3902 -78.3391 -11.6830 -2.5044 -6.3641

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