GENERAL INFO

Title: 000028529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23000
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: -1072.53089955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3323 1.4643 -3.1637 3.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4758 -83.1604 -97.4095 -8.2651 -5.1442 -0.7734

JOB |

Energies

Energy Value Units
SCF Done: -1072.53087929 Eh
Zero-point correction 0.187992 Eh
Thermal correction to Energy 0.202175 Eh
Thermal correction to Enthalpy 0.203119 Eh
Thermal correction to Gibbs Free Energy 0.145192 Eh
Sum of electronic and zero-point Energies -1072.342887 Eh
Sum of electronic and thermal Energies -1072.328704 Eh
Sum of electronic and thermal Enthalpies -1072.327760 Eh
Sum of electronic and thermal Free Energies -1072.385688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5085 1.1165 3.2264 3.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2187 -81.3299 -97.6704 8.0815 -5.2194 1.8363

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