GENERAL INFO

Title: 000239449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClO2
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: -1075.87150637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3602 1.5056 2.1372 2.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4245 -102.0998 -93.9423 -5.3053 -8.5839 -7.9566

JOB |

Energies

Energy Value Units
SCF Done: -1075.87146648 Eh
Zero-point correction 0.244191 Eh
Thermal correction to Energy 0.258716 Eh
Thermal correction to Enthalpy 0.259660 Eh
Thermal correction to Gibbs Free Energy 0.197995 Eh
Sum of electronic and zero-point Energies -1075.627275 Eh
Sum of electronic and thermal Energies -1075.612751 Eh
Sum of electronic and thermal Enthalpies -1075.611807 Eh
Sum of electronic and thermal Free Energies -1075.673471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0548 2.0676 1.6388 2.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0192 -103.5057 -89.2971 -8.0013 -6.1549 -2.9711

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