GENERAL INFO

Title: 000220217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClO3
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: -1071.30880980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9052 -0.2128 -0.3320 2.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3953 -87.4144 -84.9220 -0.6934 -3.8488 1.6080

JOB |

Energies

Energy Value Units
SCF Done: -1071.30879332 Eh
Zero-point correction 0.166431 Eh
Thermal correction to Energy 0.179978 Eh
Thermal correction to Enthalpy 0.180922 Eh
Thermal correction to Gibbs Free Energy 0.123358 Eh
Sum of electronic and zero-point Energies -1071.142362 Eh
Sum of electronic and thermal Energies -1071.128815 Eh
Sum of electronic and thermal Enthalpies -1071.127871 Eh
Sum of electronic and thermal Free Energies -1071.185435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9100 0.2093 0.2845 2.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3375 -83.8341 -87.9984 -3.8561 0.6368 0.5645

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