GENERAL INFO

Title: 000095021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1316.07301362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0129 -4.8588 0.0071 4.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0508 -139.8819 -127.3699 0.0587 -0.3964 0.0158

JOB |

Energies

Energy Value Units
SCF Done: -1316.07301459 Eh
Zero-point correction 0.326410 Eh
Thermal correction to Energy 0.349700 Eh
Thermal correction to Enthalpy 0.350644 Eh
Thermal correction to Gibbs Free Energy 0.269048 Eh
Sum of electronic and zero-point Energies -1315.746605 Eh
Sum of electronic and thermal Energies -1315.723314 Eh
Sum of electronic and thermal Enthalpies -1315.722370 Eh
Sum of electronic and thermal Free Energies -1315.803967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -4.8588 0.0029 4.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0490 -137.8300 -127.3715 -0.0065 -0.3727 0.0102

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