GENERAL INFO

Title: 000252079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClO2
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: -1187.67171985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9546 0.5023 0.3561 2.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6229 -111.7960 -110.8764 4.4285 -3.0311 -1.9086

JOB |

Energies

Energy Value Units
SCF Done: -1187.67170752 Eh
Zero-point correction 0.215626 Eh
Thermal correction to Energy 0.230958 Eh
Thermal correction to Enthalpy 0.231902 Eh
Thermal correction to Gibbs Free Energy 0.170551 Eh
Sum of electronic and zero-point Energies -1187.456082 Eh
Sum of electronic and thermal Energies -1187.440749 Eh
Sum of electronic and thermal Enthalpies -1187.439805 Eh
Sum of electronic and thermal Free Energies -1187.501157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9957 0.4616 -0.0515 2.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2622 -113.0762 -108.5225 -1.7725 -6.0693 0.0117

Report data Creative Commons License
This HTML file Creative Commons License