GENERAL INFO

Title: 000272976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClO2
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: -1225.71479285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8300 -3.4045 -1.5374 5.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4297 -114.8308 -122.4762 6.6161 0.3219 -3.2634

JOB |

Energies

Energy Value Units
SCF Done: -1225.71477881 Eh
Zero-point correction 0.221136 Eh
Thermal correction to Energy 0.236855 Eh
Thermal correction to Enthalpy 0.237799 Eh
Thermal correction to Gibbs Free Energy 0.175619 Eh
Sum of electronic and zero-point Energies -1225.493643 Eh
Sum of electronic and thermal Energies -1225.477924 Eh
Sum of electronic and thermal Enthalpies -1225.476980 Eh
Sum of electronic and thermal Free Energies -1225.539160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8724 3.5091 -1.1457 5.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8037 -114.9613 -121.3978 6.2735 0.7075 3.3197

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