GENERAL INFO

Title: 000222318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130020
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: -958.141423390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1655 0.7630 2.1299 3.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0472 -68.8072 -82.1635 3.6908 8.3417 1.3942

JOB |

Energies

Energy Value Units
SCF Done: -958.141442916 Eh
Zero-point correction 0.157349 Eh
Thermal correction to Energy 0.169134 Eh
Thermal correction to Enthalpy 0.170078 Eh
Thermal correction to Gibbs Free Energy 0.116815 Eh
Sum of electronic and zero-point Energies -957.984094 Eh
Sum of electronic and thermal Energies -957.972309 Eh
Sum of electronic and thermal Enthalpies -957.971365 Eh
Sum of electronic and thermal Free Energies -958.024627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2052 -1.0479 -1.9611 3.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1295 -67.6399 -82.7249 -3.8312 -6.1407 -1.2841

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