GENERAL INFO

Title: 000243562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClO3
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: -1265.21163820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3896 -7.7072 -0.9781 7.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8165 -131.2505 -117.9384 -5.4374 -4.9139 -1.0309

JOB |

Energies

Energy Value Units
SCF Done: -1265.21163326 Eh
Zero-point correction 0.262956 Eh
Thermal correction to Energy 0.281211 Eh
Thermal correction to Enthalpy 0.282155 Eh
Thermal correction to Gibbs Free Energy 0.215043 Eh
Sum of electronic and zero-point Energies -1264.948678 Eh
Sum of electronic and thermal Energies -1264.930423 Eh
Sum of electronic and thermal Enthalpies -1264.929478 Eh
Sum of electronic and thermal Free Energies -1264.996590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4812 -7.6419 1.3036 7.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6440 -130.9298 -117.7413 1.5734 -4.7311 1.2202

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