GENERAL INFO

Title: 000091804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Cl 1 N 3 O 3
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: -1201.49387184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3051 0.3434 0.6165 6.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2088 -109.8806 -102.3116 2.3098 2.2800 -4.4029

JOB |

Energies

Energy Value Units
SCF Done: -1201.49386172 Eh
Zero-point correction 0.257554 Eh
Thermal correction to Energy 0.274407 Eh
Thermal correction to Enthalpy 0.275352 Eh
Thermal correction to Gibbs Free Energy 0.210550 Eh
Sum of electronic and zero-point Energies -1201.236308 Eh
Sum of electronic and thermal Energies -1201.219454 Eh
Sum of electronic and thermal Enthalpies -1201.218510 Eh
Sum of electronic and thermal Free Energies -1201.283312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3394 0.2103 -0.1339 6.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6514 -110.8280 -101.8166 -2.7656 0.1445 -3.8816

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