GENERAL INFO

Title: 000100535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1160.34001162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4752 5.0954 0.4584 7.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0124 -120.6440 -109.7547 7.5315 -0.8133 -1.8009

JOB |

Energies

Energy Value Units
SCF Done: -1160.34000182 Eh
Zero-point correction 0.239212 Eh
Thermal correction to Energy 0.256224 Eh
Thermal correction to Enthalpy 0.257168 Eh
Thermal correction to Gibbs Free Energy 0.193957 Eh
Sum of electronic and zero-point Energies -1160.100790 Eh
Sum of electronic and thermal Energies -1160.083778 Eh
Sum of electronic and thermal Enthalpies -1160.082834 Eh
Sum of electronic and thermal Free Energies -1160.146045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2761 -4.0836 -0.2880 7.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9433 -116.3263 -109.7656 -8.6054 0.6426 -1.4586

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