GENERAL INFO

Title: 000252603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN2
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: -1070.61129241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6977 -0.0178 -0.0003 0.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7308 -89.3679 -108.0089 5.9102 -0.0018 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1070.61131027 Eh
Zero-point correction 0.206056 Eh
Thermal correction to Energy 0.219658 Eh
Thermal correction to Enthalpy 0.220602 Eh
Thermal correction to Gibbs Free Energy 0.163991 Eh
Sum of electronic and zero-point Energies -1070.405254 Eh
Sum of electronic and thermal Energies -1070.391653 Eh
Sum of electronic and thermal Enthalpies -1070.390708 Eh
Sum of electronic and thermal Free Energies -1070.447319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6955 -0.0607 0.0003 0.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0698 -88.6526 -108.0094 -5.9095 -0.0016 0.0019

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