GENERAL INFO

Title: 000183317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1276.95967973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3611 -4.7481 -1.4352 5.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1579 -128.5251 -121.2027 7.2147 7.4747 -4.4987

JOB |

Energies

Energy Value Units
SCF Done: -1276.95965949 Eh
Zero-point correction 0.304569 Eh
Thermal correction to Energy 0.324448 Eh
Thermal correction to Enthalpy 0.325392 Eh
Thermal correction to Gibbs Free Energy 0.253608 Eh
Sum of electronic and zero-point Energies -1276.655090 Eh
Sum of electronic and thermal Energies -1276.635211 Eh
Sum of electronic and thermal Enthalpies -1276.634267 Eh
Sum of electronic and thermal Free Energies -1276.706051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4126 -4.9337 0.3452 5.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1391 -128.4845 -119.9066 -7.8359 5.3249 2.3618

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