GENERAL INFO

Title: 000127432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 N 4
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: -1105.01794134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5462 -0.4581 -0.5782 1.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6677 -105.3590 -102.6834 -8.5123 -0.8311 0.2489

JOB |

Energies

Energy Value Units
SCF Done: -1105.01793571 Eh
Zero-point correction 0.226544 Eh
Thermal correction to Energy 0.241297 Eh
Thermal correction to Enthalpy 0.242242 Eh
Thermal correction to Gibbs Free Energy 0.184480 Eh
Sum of electronic and zero-point Energies -1104.791391 Eh
Sum of electronic and thermal Energies -1104.776638 Eh
Sum of electronic and thermal Enthalpies -1104.775694 Eh
Sum of electronic and thermal Free Energies -1104.833456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4977 -0.6018 -0.5751 1.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0460 -102.9603 -102.7387 -8.7802 -1.4858 0.1401

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