GENERAL INFO

Title: 000221870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11ClO3
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: -958.343164170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9680 1.6169 -0.0332 2.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5408 -78.8850 -71.8253 -5.8253 0.6242 -0.0931

JOB |

Energies

Energy Value Units
SCF Done: -958.343165568 Eh
Zero-point correction 0.170758 Eh
Thermal correction to Energy 0.184184 Eh
Thermal correction to Enthalpy 0.185129 Eh
Thermal correction to Gibbs Free Energy 0.128494 Eh
Sum of electronic and zero-point Energies -958.172407 Eh
Sum of electronic and thermal Energies -958.158981 Eh
Sum of electronic and thermal Enthalpies -958.158037 Eh
Sum of electronic and thermal Free Energies -958.214671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9810 -1.6011 0.0219 2.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4851 -78.3367 -71.8356 -5.9393 0.0308 -0.0275

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