GENERAL INFO

Title: 000270958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClO
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: -1113.71064193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3417 3.2994 3.0586 4.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2196 -105.8560 -104.9048 -6.8606 -7.5072 -9.9506

JOB |

Energies

Energy Value Units
SCF Done: -1113.71062496 Eh
Zero-point correction 0.233433 Eh
Thermal correction to Energy 0.248568 Eh
Thermal correction to Enthalpy 0.249512 Eh
Thermal correction to Gibbs Free Energy 0.186536 Eh
Sum of electronic and zero-point Energies -1113.477192 Eh
Sum of electronic and thermal Energies -1113.462057 Eh
Sum of electronic and thermal Enthalpies -1113.461113 Eh
Sum of electronic and thermal Free Energies -1113.524089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3726 3.6280 2.6559 4.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3495 -103.3938 -102.1487 -7.6942 -7.6610 -7.2916

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