GENERAL INFO

Title: 000242385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146081
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: -883.177046407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7185 0.7831 2.8462 3.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3330 -74.9220 -67.6545 6.1793 2.6699 -1.8811

JOB |

Energies

Energy Value Units
SCF Done: -883.177068976 Eh
Zero-point correction 0.168800 Eh
Thermal correction to Energy 0.179604 Eh
Thermal correction to Enthalpy 0.180548 Eh
Thermal correction to Gibbs Free Energy 0.130904 Eh
Sum of electronic and zero-point Energies -883.008268 Eh
Sum of electronic and thermal Energies -882.997465 Eh
Sum of electronic and thermal Enthalpies -882.996521 Eh
Sum of electronic and thermal Free Energies -883.046165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2864 0.0062 2.7516 3.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0257 -68.4349 -66.0972 8.4801 -3.7168 -0.3459

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