GENERAL INFO

Title: 000259614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17ClN2O4
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: -1260.69492556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7152 0.1969 1.9080 3.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1207 -100.7710 -114.6981 0.5928 0.9181 -3.3298

JOB |

Energies

Energy Value Units
SCF Done: -1260.69489254 Eh
Zero-point correction 0.271567 Eh
Thermal correction to Energy 0.291078 Eh
Thermal correction to Enthalpy 0.292023 Eh
Thermal correction to Gibbs Free Energy 0.218550 Eh
Sum of electronic and zero-point Energies -1260.423325 Eh
Sum of electronic and thermal Energies -1260.403814 Eh
Sum of electronic and thermal Enthalpies -1260.402870 Eh
Sum of electronic and thermal Free Energies -1260.476343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8724 -0.5890 -1.5672 3.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6091 -100.4719 -115.7528 0.6918 2.1495 -2.6604

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