GENERAL INFO

Title: 000076168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 2 N 2 O 1
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: -1720.52136140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5327 -2.6755 -0.6106 2.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8615 -157.5709 -130.1986 -8.4490 -7.5358 -4.1219

JOB |

Energies

Energy Value Units
SCF Done: -1720.52135330 Eh
Zero-point correction 0.240628 Eh
Thermal correction to Energy 0.258822 Eh
Thermal correction to Enthalpy 0.259767 Eh
Thermal correction to Gibbs Free Energy 0.193331 Eh
Sum of electronic and zero-point Energies -1720.280725 Eh
Sum of electronic and thermal Energies -1720.262531 Eh
Sum of electronic and thermal Enthalpies -1720.261587 Eh
Sum of electronic and thermal Free Energies -1720.328022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7503 2.6927 -0.0391 2.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9338 -157.9615 -129.6159 13.7329 5.5242 2.8251

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