GENERAL INFO

Title: 000104196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 2
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: -958.143641592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6098 -1.3931 -0.8469 3.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1327 -76.0109 -75.2534 4.1566 -3.6001 0.5533

JOB |

Energies

Energy Value Units
SCF Done: -958.143645549 Eh
Zero-point correction 0.157883 Eh
Thermal correction to Energy 0.169731 Eh
Thermal correction to Enthalpy 0.170676 Eh
Thermal correction to Gibbs Free Energy 0.117133 Eh
Sum of electronic and zero-point Energies -957.985762 Eh
Sum of electronic and thermal Energies -957.973914 Eh
Sum of electronic and thermal Enthalpies -957.972970 Eh
Sum of electronic and thermal Free Energies -958.026513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5663 1.6946 -0.1163 3.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2278 -75.1667 -74.6135 3.4478 4.3551 -0.2358

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