GENERAL INFO

Title: 000096782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1664.01678293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0763 -4.4139 -0.2432 4.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6405 -129.3605 -127.3640 0.0451 -0.4645 -0.1403

JOB |

Energies

Energy Value Units
SCF Done: -1664.01680011 Eh
Zero-point correction 0.285558 Eh
Thermal correction to Energy 0.303480 Eh
Thermal correction to Enthalpy 0.304425 Eh
Thermal correction to Gibbs Free Energy 0.237624 Eh
Sum of electronic and zero-point Energies -1663.731242 Eh
Sum of electronic and thermal Energies -1663.713320 Eh
Sum of electronic and thermal Enthalpies -1663.712375 Eh
Sum of electronic and thermal Free Energies -1663.779176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2623 -4.3275 0.0889 4.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7716 -129.4405 -127.3593 -0.0691 -0.4332 0.0429

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