GENERAL INFO

Title: 000240358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149653
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: -958.142864679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8463 3.6544 -1.1022 4.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5358 -73.7660 -81.9840 2.0822 8.7837 -1.0439

JOB |

Energies

Energy Value Units
SCF Done: -958.142831937 Eh
Zero-point correction 0.158511 Eh
Thermal correction to Energy 0.169911 Eh
Thermal correction to Enthalpy 0.170856 Eh
Thermal correction to Gibbs Free Energy 0.118782 Eh
Sum of electronic and zero-point Energies -957.984321 Eh
Sum of electronic and thermal Energies -957.972920 Eh
Sum of electronic and thermal Enthalpies -957.971976 Eh
Sum of electronic and thermal Free Energies -958.024050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4320 -2.3302 3.2401 4.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7669 -77.2058 -77.4351 -8.5213 -4.6628 -2.6813

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