GENERAL INFO

Title: 000182117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 Cl 1 N 7 O 1
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: -1308.05515979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4491 -1.2284 1.0068 2.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8959 -119.0227 -116.5608 -4.6953 -6.6562 -4.7791

JOB |

Energies

Energy Value Units
SCF Done: -1308.05512495 Eh
Zero-point correction 0.272802 Eh
Thermal correction to Energy 0.293396 Eh
Thermal correction to Enthalpy 0.294340 Eh
Thermal correction to Gibbs Free Energy 0.222520 Eh
Sum of electronic and zero-point Energies -1307.782323 Eh
Sum of electronic and thermal Energies -1307.761729 Eh
Sum of electronic and thermal Enthalpies -1307.760785 Eh
Sum of electronic and thermal Free Energies -1307.832605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6525 -0.7731 0.9432 2.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0166 -117.7901 -116.7522 -9.6825 -2.9001 -4.3617

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