GENERAL INFO

Title: 000233142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135610
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: -1187.69642561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1923 -3.4018 -0.0001 3.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4323 -109.3578 -114.0209 -2.1269 0.0008 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1187.69640390 Eh
Zero-point correction 0.215668 Eh
Thermal correction to Energy 0.230835 Eh
Thermal correction to Enthalpy 0.231779 Eh
Thermal correction to Gibbs Free Energy 0.173333 Eh
Sum of electronic and zero-point Energies -1187.480736 Eh
Sum of electronic and thermal Energies -1187.465569 Eh
Sum of electronic and thermal Enthalpies -1187.464625 Eh
Sum of electronic and thermal Free Energies -1187.523071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3056 -3.3601 -0.0001 3.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5748 -108.7612 -114.0209 -1.1647 0.0007 -0.0005

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