GENERAL INFO

Title: 000265999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClNO
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: -1090.44715915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9074 -1.0312 0.9636 3.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0821 -104.1289 -97.3456 -9.8177 7.6195 -2.3716

JOB |

Energies

Energy Value Units
SCF Done: -1090.44714210 Eh
Zero-point correction 0.193999 Eh
Thermal correction to Energy 0.207260 Eh
Thermal correction to Enthalpy 0.208204 Eh
Thermal correction to Gibbs Free Energy 0.152367 Eh
Sum of electronic and zero-point Energies -1090.253143 Eh
Sum of electronic and thermal Energies -1090.239882 Eh
Sum of electronic and thermal Enthalpies -1090.238938 Eh
Sum of electronic and thermal Free Energies -1090.294775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7321 -1.7240 -0.0958 3.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5246 -95.1803 -104.2961 -12.9301 -2.9469 -2.8273

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