GENERAL INFO

Title: 000221914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130381
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: -1075.88213641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1807 0.5263 1.2436 5.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2009 -90.1560 -98.1827 0.4419 0.4214 -1.1810

JOB |

Energies

Energy Value Units
SCF Done: -1075.88213294 Eh
Zero-point correction 0.243085 Eh
Thermal correction to Energy 0.257557 Eh
Thermal correction to Enthalpy 0.258501 Eh
Thermal correction to Gibbs Free Energy 0.201013 Eh
Sum of electronic and zero-point Energies -1075.639048 Eh
Sum of electronic and thermal Energies -1075.624576 Eh
Sum of electronic and thermal Enthalpies -1075.623632 Eh
Sum of electronic and thermal Free Energies -1075.681120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1693 -0.4624 1.3138 5.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5427 -90.1291 -98.2078 0.6637 -0.7752 1.0716

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