GENERAL INFO

Title: 000296256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18Cl2NOP
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: -1820.33916067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4613 -3.5476 0.8668 4.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7099 -124.3885 -123.8434 -9.9098 -2.0746 0.4285

JOB |

Energies

Energy Value Units
SCF Done: -1820.33944330 Eh
Zero-point correction 0.279374 Eh
Thermal correction to Energy 0.295108 Eh
Thermal correction to Enthalpy 0.296052 Eh
Thermal correction to Gibbs Free Energy 0.235719 Eh
Sum of electronic and zero-point Energies -1820.060069 Eh
Sum of electronic and thermal Energies -1820.044336 Eh
Sum of electronic and thermal Enthalpies -1820.043391 Eh
Sum of electronic and thermal Free Energies -1820.103724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4387 3.6654 -0.0889 4.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5262 -124.4799 -121.3403 5.7433 6.2231 2.4004

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