GENERAL INFO

Title: 000247956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClNO2
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: -1165.67575464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5845 -0.7036 -2.8745 3.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8721 -110.3147 -99.5827 5.7707 6.7104 2.2686

JOB |

Energies

Energy Value Units
SCF Done: -1165.67581071 Eh
Zero-point correction 0.199031 Eh
Thermal correction to Energy 0.213386 Eh
Thermal correction to Enthalpy 0.214330 Eh
Thermal correction to Gibbs Free Energy 0.156586 Eh
Sum of electronic and zero-point Energies -1165.476780 Eh
Sum of electronic and thermal Energies -1165.462425 Eh
Sum of electronic and thermal Enthalpies -1165.461481 Eh
Sum of electronic and thermal Free Energies -1165.519225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2076 3.2502 0.0123 3.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7345 -98.5151 -111.4265 9.9407 0.0039 0.0124

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