GENERAL INFO

Title: 000295239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2NO
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: -1589.15709548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3262 -2.0028 0.1001 2.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6760 -115.3312 -121.6291 -3.7555 2.1485 2.5615

JOB |

Energies

Energy Value Units
SCF Done: -1589.15709078 Eh
Zero-point correction 0.212485 Eh
Thermal correction to Energy 0.228178 Eh
Thermal correction to Enthalpy 0.229122 Eh
Thermal correction to Gibbs Free Energy 0.167008 Eh
Sum of electronic and zero-point Energies -1588.944606 Eh
Sum of electronic and thermal Energies -1588.928913 Eh
Sum of electronic and thermal Enthalpies -1588.927968 Eh
Sum of electronic and thermal Free Energies -1588.990083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2942 -2.0083 0.0885 2.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8680 -116.1794 -121.5541 -3.4081 2.0922 2.5912

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