GENERAL INFO

Title: 000046761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 Cl 1 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1153.49022734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3715 0.9684 -1.9333 7.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6711 -90.4983 -98.7544 -9.4712 9.6628 -2.5128

JOB |

Energies

Energy Value Units
SCF Done: -1153.49026924 Eh
Zero-point correction 0.371309 Eh
Thermal correction to Energy 0.392613 Eh
Thermal correction to Enthalpy 0.393557 Eh
Thermal correction to Gibbs Free Energy 0.318244 Eh
Sum of electronic and zero-point Energies -1153.118960 Eh
Sum of electronic and thermal Energies -1153.097657 Eh
Sum of electronic and thermal Enthalpies -1153.096712 Eh
Sum of electronic and thermal Free Energies -1153.172026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3900 -0.8813 2.0651 8.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7804 -89.2056 -98.5171 10.0290 -10.0720 -2.6714

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