GENERAL INFO

Title: 000279303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClN3
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: -1086.62968688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7496 -1.3520 -0.0001 2.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7595 -90.4848 -106.2032 -8.1421 -0.0021 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1086.62968990 Eh
Zero-point correction 0.193816 Eh
Thermal correction to Energy 0.207344 Eh
Thermal correction to Enthalpy 0.208289 Eh
Thermal correction to Gibbs Free Energy 0.151709 Eh
Sum of electronic and zero-point Energies -1086.435873 Eh
Sum of electronic and thermal Energies -1086.422346 Eh
Sum of electronic and thermal Enthalpies -1086.421401 Eh
Sum of electronic and thermal Free Energies -1086.477981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6587 -1.4624 0.0001 2.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9285 -89.9612 -106.2034 9.1088 -0.0020 -0.0010

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