GENERAL INFO

Title: 000000298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 2 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: -1830.75159890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8504 -6.1033 -1.7331 7.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0140 -124.3855 -127.4819 15.7522 3.6081 -1.0054

JOB |

Energies

Energy Value Units
SCF Done: -1830.75154900 Eh
Zero-point correction 0.227697 Eh
Thermal correction to Energy 0.247492 Eh
Thermal correction to Enthalpy 0.248436 Eh
Thermal correction to Gibbs Free Energy 0.174824 Eh
Sum of electronic and zero-point Energies -1830.523852 Eh
Sum of electronic and thermal Energies -1830.504057 Eh
Sum of electronic and thermal Enthalpies -1830.503113 Eh
Sum of electronic and thermal Free Energies -1830.576725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5948 6.4692 -0.5542 7.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1988 -123.9808 -126.9284 9.2252 3.5134 -0.4683

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