GENERAL INFO

Title: 000084588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54777
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: -1072.52851702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8245 -2.9554 1.3106 3.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0153 -91.3772 -89.6063 -1.8584 -7.4635 -2.0651

JOB |

Energies

Energy Value Units
SCF Done: -1072.52852436 Eh
Zero-point correction 0.188862 Eh
Thermal correction to Energy 0.203598 Eh
Thermal correction to Enthalpy 0.204542 Eh
Thermal correction to Gibbs Free Energy 0.145164 Eh
Sum of electronic and zero-point Energies -1072.339663 Eh
Sum of electronic and thermal Energies -1072.324926 Eh
Sum of electronic and thermal Enthalpies -1072.323982 Eh
Sum of electronic and thermal Free Energies -1072.383361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9730 -2.8319 1.4716 3.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2002 -91.4678 -89.8188 -1.5059 -6.6698 -2.3524

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