GENERAL INFO

Title: 000027629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 1 N 5
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: -1236.51839492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0446 5.3036 -1.2701 6.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1607 -99.8849 -123.7006 14.2888 -1.7714 -2.2842

JOB |

Energies

Energy Value Units
SCF Done: -1236.51842849 Eh
Zero-point correction 0.252958 Eh
Thermal correction to Energy 0.270373 Eh
Thermal correction to Enthalpy 0.271317 Eh
Thermal correction to Gibbs Free Energy 0.205970 Eh
Sum of electronic and zero-point Energies -1236.265470 Eh
Sum of electronic and thermal Energies -1236.248056 Eh
Sum of electronic and thermal Enthalpies -1236.247111 Eh
Sum of electronic and thermal Free Energies -1236.312458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7200 -4.8801 0.0378 6.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7186 -95.1802 -123.7874 -10.7757 -0.1480 0.0806

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