GENERAL INFO

Title: 000101510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 2 O 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: -1333.40305167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7708 5.6674 -3.5416 8.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8036 -109.8340 -117.5435 7.7912 -4.9619 -7.7471

JOB |

Energies

Energy Value Units
SCF Done: -1333.40310238 Eh
Zero-point correction 0.231223 Eh
Thermal correction to Energy 0.249640 Eh
Thermal correction to Enthalpy 0.250584 Eh
Thermal correction to Gibbs Free Energy 0.182854 Eh
Sum of electronic and zero-point Energies -1333.171880 Eh
Sum of electronic and thermal Energies -1333.153462 Eh
Sum of electronic and thermal Enthalpies -1333.152518 Eh
Sum of electronic and thermal Free Energies -1333.220248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3477 4.6194 4.0419 8.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9651 -112.5970 -116.5192 -6.9403 -5.2611 7.5801

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