GENERAL INFO

Title: 000095320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61068
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: -958.121774414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2059 2.0251 1.0113 2.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7747 -76.3217 -78.5860 -10.8911 -3.8274 0.0589

JOB |

Energies

Energy Value Units
SCF Done: -958.121748408 Eh
Zero-point correction 0.160438 Eh
Thermal correction to Energy 0.170674 Eh
Thermal correction to Enthalpy 0.171618 Eh
Thermal correction to Gibbs Free Energy 0.123598 Eh
Sum of electronic and zero-point Energies -957.961310 Eh
Sum of electronic and thermal Energies -957.951075 Eh
Sum of electronic and thermal Enthalpies -957.950131 Eh
Sum of electronic and thermal Free Energies -957.998151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0279 2.0744 0.9286 2.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1422 -73.9608 -78.2440 -10.1316 -3.0489 0.8613

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