GENERAL INFO

Title: 000230592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Cl2N2O2
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: -1755.24018825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4784 0.4949 -0.1131 0.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9202 -121.4460 -136.0754 7.5943 -0.3972 -1.4844

JOB |

Energies

Energy Value Units
SCF Done: -1755.24014661 Eh
Zero-point correction 0.194273 Eh
Thermal correction to Energy 0.211594 Eh
Thermal correction to Enthalpy 0.212538 Eh
Thermal correction to Gibbs Free Energy 0.146531 Eh
Sum of electronic and zero-point Energies -1755.045874 Eh
Sum of electronic and thermal Energies -1755.028552 Eh
Sum of electronic and thermal Enthalpies -1755.027608 Eh
Sum of electronic and thermal Free Energies -1755.093616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5175 0.4639 -0.0613 0.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5443 -120.0336 -136.2223 5.3729 0.4034 0.1072

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