GENERAL INFO

Title: 000231030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19ClO2
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: -1078.23945983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1603 0.8194 -0.5747 4.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8310 -94.4926 -97.0085 5.7515 0.5547 1.0757

JOB |

Energies

Energy Value Units
SCF Done: -1078.23944560 Eh
Zero-point correction 0.281190 Eh
Thermal correction to Energy 0.300049 Eh
Thermal correction to Enthalpy 0.300993 Eh
Thermal correction to Gibbs Free Energy 0.230831 Eh
Sum of electronic and zero-point Energies -1077.958255 Eh
Sum of electronic and thermal Energies -1077.939396 Eh
Sum of electronic and thermal Enthalpies -1077.938452 Eh
Sum of electronic and thermal Free Energies -1078.008614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2340 0.0814 0.6129 4.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1837 -93.3049 -96.8800 -0.3677 0.2779 -1.2888

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