GENERAL INFO

Title: 000048877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30049
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: -1160.34279063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1968 -4.1957 -0.1444 5.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4083 -123.4624 -109.7717 -7.5231 -0.1898 -0.2185

JOB |

Energies

Energy Value Units
SCF Done: -1160.34279051 Eh
Zero-point correction 0.239631 Eh
Thermal correction to Energy 0.257430 Eh
Thermal correction to Enthalpy 0.258375 Eh
Thermal correction to Gibbs Free Energy 0.192417 Eh
Sum of electronic and zero-point Energies -1160.103160 Eh
Sum of electronic and thermal Energies -1160.085360 Eh
Sum of electronic and thermal Enthalpies -1160.084416 Eh
Sum of electronic and thermal Free Energies -1160.150373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9902 -4.3958 0.0001 5.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1653 -123.5327 -109.7682 9.2369 0.0166 -0.0058

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