GENERAL INFO

Title: 000247446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClN3
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: -933.247420637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0749 4.7496 -0.0134 8.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7612 -74.0654 -78.3572 5.5121 -0.0166 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -933.247411058 Eh
Zero-point correction 0.146345 Eh
Thermal correction to Energy 0.158537 Eh
Thermal correction to Enthalpy 0.159481 Eh
Thermal correction to Gibbs Free Energy 0.108470 Eh
Sum of electronic and zero-point Energies -933.101066 Eh
Sum of electronic and thermal Energies -933.088874 Eh
Sum of electronic and thermal Enthalpies -933.087930 Eh
Sum of electronic and thermal Free Energies -933.138941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3068 1.8991 -0.0004 8.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0365 -77.9648 -78.3571 8.0080 -0.0176 0.0089

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