GENERAL INFO

Title: 000100402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 2 N 3 O 1
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: -1586.75846046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3357 -2.3898 -3.5752 4.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8312 -121.6998 -109.2703 9.3654 14.7733 13.8413

JOB |

Energies

Energy Value Units
SCF Done: -1586.75844323 Eh
Zero-point correction 0.251989 Eh
Thermal correction to Energy 0.269905 Eh
Thermal correction to Enthalpy 0.270849 Eh
Thermal correction to Gibbs Free Energy 0.203059 Eh
Sum of electronic and zero-point Energies -1586.506454 Eh
Sum of electronic and thermal Energies -1586.488539 Eh
Sum of electronic and thermal Enthalpies -1586.487594 Eh
Sum of electronic and thermal Free Energies -1586.555385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4186 -2.6778 3.3053 4.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3097 -119.0445 -112.3145 -12.7930 15.5140 -14.5856

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