GENERAL INFO

Title: 000262467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23ClN2O
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: -1114.94095074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5273 -1.6128 -1.0490 2.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9154 -111.5240 -107.0860 -6.7435 -0.0816 -3.2629

JOB |

Energies

Energy Value Units
SCF Done: -1114.94085059 Eh
Zero-point correction 0.338441 Eh
Thermal correction to Energy 0.357166 Eh
Thermal correction to Enthalpy 0.358110 Eh
Thermal correction to Gibbs Free Energy 0.289469 Eh
Sum of electronic and zero-point Energies -1114.602410 Eh
Sum of electronic and thermal Energies -1114.583685 Eh
Sum of electronic and thermal Enthalpies -1114.582741 Eh
Sum of electronic and thermal Free Energies -1114.651381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5738 1.5097 -1.1301 2.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9554 -112.4369 -107.3431 -7.0118 0.3596 3.3037

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