GENERAL INFO

Title: 000296422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClO
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: -1151.77167020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8213 -2.5923 -0.0639 2.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0059 -100.1412 -118.1596 -19.9135 -0.7308 0.0325

JOB |

Energies

Energy Value Units
SCF Done: -1151.77167326 Eh
Zero-point correction 0.237974 Eh
Thermal correction to Energy 0.254303 Eh
Thermal correction to Enthalpy 0.255247 Eh
Thermal correction to Gibbs Free Energy 0.191656 Eh
Sum of electronic and zero-point Energies -1151.533699 Eh
Sum of electronic and thermal Energies -1151.517371 Eh
Sum of electronic and thermal Enthalpies -1151.516426 Eh
Sum of electronic and thermal Free Energies -1151.580017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8326 -2.5895 0.0048 2.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8976 -100.0725 -118.1485 -20.8871 0.0370 0.0183

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