GENERAL INFO

Title: 000069994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 O 1
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: -844.928546943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2089 1.8556 1.3573 3.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2382 -63.8651 -68.7590 -1.7897 -8.1767 -2.5201

JOB |

Energies

Energy Value Units
SCF Done: -844.928547113 Eh
Zero-point correction 0.148838 Eh
Thermal correction to Energy 0.158592 Eh
Thermal correction to Enthalpy 0.159536 Eh
Thermal correction to Gibbs Free Energy 0.112461 Eh
Sum of electronic and zero-point Energies -844.779709 Eh
Sum of electronic and thermal Energies -844.769955 Eh
Sum of electronic and thermal Enthalpies -844.769011 Eh
Sum of electronic and thermal Free Energies -844.816086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4127 1.6652 1.0790 3.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9979 -63.4225 -67.4416 -1.6945 -7.9277 -1.7456

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