GENERAL INFO

Title: 000059435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 1 N 3
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: -1203.22698004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6295 -1.9784 -2.7884 4.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5633 -119.5871 -109.9578 6.6778 1.0685 4.2180

JOB |

Energies

Energy Value Units
SCF Done: -1203.22695675 Eh
Zero-point correction 0.257827 Eh
Thermal correction to Energy 0.274222 Eh
Thermal correction to Enthalpy 0.275166 Eh
Thermal correction to Gibbs Free Energy 0.209677 Eh
Sum of electronic and zero-point Energies -1202.969129 Eh
Sum of electronic and thermal Energies -1202.952735 Eh
Sum of electronic and thermal Enthalpies -1202.951790 Eh
Sum of electronic and thermal Free Energies -1203.017280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7581 0.1625 -3.3121 4.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6247 -119.8730 -109.8398 4.0613 -6.7504 3.3598

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