GENERAL INFO

Title: 000034071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1071.33259550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7113 -1.8552 0.0103 2.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0367 -91.2823 -88.2250 -17.7476 0.0087 0.0085

JOB |

Energies

Energy Value Units
SCF Done: -1071.33258027 Eh
Zero-point correction 0.166755 Eh
Thermal correction to Energy 0.178591 Eh
Thermal correction to Enthalpy 0.179535 Eh
Thermal correction to Gibbs Free Energy 0.126187 Eh
Sum of electronic and zero-point Energies -1071.165825 Eh
Sum of electronic and thermal Energies -1071.153989 Eh
Sum of electronic and thermal Enthalpies -1071.153045 Eh
Sum of electronic and thermal Free Energies -1071.206393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7569 1.8120 0.0113 2.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7644 -90.2411 -88.2249 -16.8170 -0.0115 -0.0100

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