GENERAL INFO

Title: 000071821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 N 2
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: -1147.96015767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3493 -0.5288 -3.1024 3.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4985 -105.5015 -110.2303 -11.6565 -3.0900 4.5663

JOB |

Energies

Energy Value Units
SCF Done: -1147.96017363 Eh
Zero-point correction 0.240707 Eh
Thermal correction to Energy 0.255991 Eh
Thermal correction to Enthalpy 0.256935 Eh
Thermal correction to Gibbs Free Energy 0.195847 Eh
Sum of electronic and zero-point Energies -1147.719467 Eh
Sum of electronic and thermal Energies -1147.704183 Eh
Sum of electronic and thermal Enthalpies -1147.703239 Eh
Sum of electronic and thermal Free Energies -1147.764327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2072 0.4891 3.1669 3.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4217 -105.8831 -109.7252 11.5512 1.2022 5.2459

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