GENERAL INFO

Title: 000278825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClN2
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: -1147.97828823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 0.6401 1.0174 1.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2583 -114.2870 -109.2046 -0.7590 -2.8786 5.6666

JOB |

Energies

Energy Value Units
SCF Done: -1147.97835253 Eh
Zero-point correction 0.240647 Eh
Thermal correction to Energy 0.256039 Eh
Thermal correction to Enthalpy 0.256983 Eh
Thermal correction to Gibbs Free Energy 0.197633 Eh
Sum of electronic and zero-point Energies -1147.737706 Eh
Sum of electronic and thermal Energies -1147.722314 Eh
Sum of electronic and thermal Enthalpies -1147.721369 Eh
Sum of electronic and thermal Free Energies -1147.780720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1310 1.1946 -0.0043 1.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1705 -105.6295 -117.9801 5.2691 -0.0121 -0.0063

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