GENERAL INFO

Title: 000294118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21ClN2O
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: -1075.69168337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1089 -0.2150 -1.9747 2.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7675 -100.0238 -100.3856 4.8067 -6.1237 1.5819

JOB |

Energies

Energy Value Units
SCF Done: -1075.69165937 Eh
Zero-point correction 0.311873 Eh
Thermal correction to Energy 0.329075 Eh
Thermal correction to Enthalpy 0.330019 Eh
Thermal correction to Gibbs Free Energy 0.264551 Eh
Sum of electronic and zero-point Energies -1075.379786 Eh
Sum of electronic and thermal Energies -1075.362585 Eh
Sum of electronic and thermal Enthalpies -1075.361641 Eh
Sum of electronic and thermal Free Energies -1075.427109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0877 0.6063 -1.9037 2.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8121 -101.5134 -99.2203 7.1362 -4.2417 1.2201

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