GENERAL INFO

Title: 000060551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 1 O 3
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: -957.154556417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1135 4.1365 -1.6109 6.0519

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0795 -75.9061 -69.7104 8.0602 0.6844 -1.5181

JOB |

Energies

Energy Value Units
SCF Done: -957.154563040 Eh
Zero-point correction 0.148933 Eh
Thermal correction to Energy 0.160926 Eh
Thermal correction to Enthalpy 0.161871 Eh
Thermal correction to Gibbs Free Energy 0.109699 Eh
Sum of electronic and zero-point Energies -957.005630 Eh
Sum of electronic and thermal Energies -956.993637 Eh
Sum of electronic and thermal Enthalpies -956.992692 Eh
Sum of electronic and thermal Free Energies -957.044864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8955 4.3002 1.7207 6.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2080 -77.7921 -69.4268 -6.9023 0.7236 1.4466

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