GENERAL INFO

Title: 000254056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14Cl2O
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: -1650.40241465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.7527 -0.0001 0.7527

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1545 -146.7406 -127.5995 0.0040 11.9848 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1650.40249523 Eh
Zero-point correction 0.259230 Eh
Thermal correction to Energy 0.276517 Eh
Thermal correction to Enthalpy 0.277461 Eh
Thermal correction to Gibbs Free Energy 0.212152 Eh
Sum of electronic and zero-point Energies -1650.143266 Eh
Sum of electronic and thermal Energies -1650.125978 Eh
Sum of electronic and thermal Enthalpies -1650.125034 Eh
Sum of electronic and thermal Free Energies -1650.190344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7529 0.0000 0.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4254 -147.4128 -131.3263 -0.0002 8.0437 0.0001

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