GENERAL INFO

Title: 000243559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14ClNO5
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: -1241.27994379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1793 -1.0730 3.8159 3.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6226 -103.7057 -104.6287 6.6248 0.7330 5.7797

JOB |

Energies

Energy Value Units
SCF Done: -1241.27995162 Eh
Zero-point correction 0.229685 Eh
Thermal correction to Energy 0.248536 Eh
Thermal correction to Enthalpy 0.249480 Eh
Thermal correction to Gibbs Free Energy 0.177507 Eh
Sum of electronic and zero-point Energies -1241.050266 Eh
Sum of electronic and thermal Energies -1241.031416 Eh
Sum of electronic and thermal Enthalpies -1241.030471 Eh
Sum of electronic and thermal Free Energies -1241.102445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1994 0.1295 -3.9610 3.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8921 -87.6241 -110.0600 -7.6768 -5.2763 -4.0656

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