GENERAL INFO

Title: 000145962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Cl 2 N 3 O 2
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: -1584.60204330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1484 0.6248 4.8967 5.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1647 -126.3802 -104.6142 -4.3278 3.1886 -3.0189

JOB |

Energies

Energy Value Units
SCF Done: -1584.60205643 Eh
Zero-point correction 0.222786 Eh
Thermal correction to Energy 0.239593 Eh
Thermal correction to Enthalpy 0.240537 Eh
Thermal correction to Gibbs Free Energy 0.174781 Eh
Sum of electronic and zero-point Energies -1584.379271 Eh
Sum of electronic and thermal Energies -1584.362463 Eh
Sum of electronic and thermal Enthalpies -1584.361519 Eh
Sum of electronic and thermal Free Energies -1584.427276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5567 1.6792 4.4298 5.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6450 -125.3877 -103.8789 -1.7616 7.7943 2.8622

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