GENERAL INFO

Title: 000258455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClO2
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: -1190.03393685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9127 0.1284 0.7304 3.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9349 -95.1507 -112.3034 -5.3818 -8.0773 -6.4315

JOB |

Energies

Energy Value Units
SCF Done: -1190.03391625 Eh
Zero-point correction 0.259277 Eh
Thermal correction to Energy 0.276502 Eh
Thermal correction to Enthalpy 0.277447 Eh
Thermal correction to Gibbs Free Energy 0.211746 Eh
Sum of electronic and zero-point Energies -1189.774639 Eh
Sum of electronic and thermal Energies -1189.757414 Eh
Sum of electronic and thermal Enthalpies -1189.756470 Eh
Sum of electronic and thermal Free Energies -1189.822170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9398 -0.0485 0.5813 3.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9442 -96.0983 -109.9811 -4.7183 -6.9510 -7.4995

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