GENERAL INFO

Title: 000290310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11ClO2
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: -883.129209221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8736 0.5509 0.2210 1.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7316 -65.2324 -67.2630 -0.4987 3.6700 4.5469

JOB |

Energies

Energy Value Units
SCF Done: -883.129191159 Eh
Zero-point correction 0.165569 Eh
Thermal correction to Energy 0.177836 Eh
Thermal correction to Enthalpy 0.178781 Eh
Thermal correction to Gibbs Free Energy 0.125267 Eh
Sum of electronic and zero-point Energies -882.963622 Eh
Sum of electronic and thermal Energies -882.951355 Eh
Sum of electronic and thermal Enthalpies -882.950411 Eh
Sum of electronic and thermal Free Energies -883.003924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9252 -0.2553 0.3000 1.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0670 -66.5271 -66.2987 -1.4732 -2.9320 -5.1449

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