GENERAL INFO

Title: 000182257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115033
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: -1072.53673912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8009 0.4485 -1.0740 1.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3372 -89.3256 -86.4436 -6.0972 -1.0224 -0.2307

JOB |

Energies

Energy Value Units
SCF Done: -1072.53669525 Eh
Zero-point correction 0.188559 Eh
Thermal correction to Energy 0.202926 Eh
Thermal correction to Enthalpy 0.203870 Eh
Thermal correction to Gibbs Free Energy 0.145697 Eh
Sum of electronic and zero-point Energies -1072.348136 Eh
Sum of electronic and thermal Energies -1072.333769 Eh
Sum of electronic and thermal Enthalpies -1072.332825 Eh
Sum of electronic and thermal Free Energies -1072.390998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7418 -0.3276 1.1571 1.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3029 -91.0967 -87.1711 2.4975 -0.6385 0.4183

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