GENERAL INFO

Title: 000118152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -1072.54011205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4669 1.5100 -0.9056 3.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8958 -77.8423 -95.2985 -1.3335 0.8778 3.6646

JOB |

Energies

Energy Value Units
SCF Done: -1072.54012646 Eh
Zero-point correction 0.189986 Eh
Thermal correction to Energy 0.203999 Eh
Thermal correction to Enthalpy 0.204943 Eh
Thermal correction to Gibbs Free Energy 0.146835 Eh
Sum of electronic and zero-point Energies -1072.350141 Eh
Sum of electronic and thermal Energies -1072.336128 Eh
Sum of electronic and thermal Enthalpies -1072.335184 Eh
Sum of electronic and thermal Free Energies -1072.393291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4140 1.3712 -1.2584 3.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0961 -77.2580 -95.7078 -1.4909 1.7666 0.9842

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