GENERAL INFO

Title: 000248821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN4
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: -1219.24918532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0192 -3.4041 -0.7858 6.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7706 -85.0721 -119.6065 -15.3624 -5.4468 2.4499

JOB |

Energies

Energy Value Units
SCF Done: -1219.24915859 Eh
Zero-point correction 0.243964 Eh
Thermal correction to Energy 0.261416 Eh
Thermal correction to Enthalpy 0.262360 Eh
Thermal correction to Gibbs Free Energy 0.197084 Eh
Sum of electronic and zero-point Energies -1219.005194 Eh
Sum of electronic and thermal Energies -1218.987743 Eh
Sum of electronic and thermal Enthalpies -1218.986799 Eh
Sum of electronic and thermal Free Energies -1219.052075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0659 -3.4213 -0.1679 6.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9287 -85.9029 -120.3824 -16.2436 -3.9232 -1.1446

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