GENERAL INFO

Title: 000221462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21Cl2NO
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: -1633.17068142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9599 -4.2106 1.1279 4.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9849 -132.4227 -129.8086 1.6562 -4.3425 4.9544

JOB |

Energies

Energy Value Units
SCF Done: -1633.17068577 Eh
Zero-point correction 0.327878 Eh
Thermal correction to Energy 0.349649 Eh
Thermal correction to Enthalpy 0.350593 Eh
Thermal correction to Gibbs Free Energy 0.272890 Eh
Sum of electronic and zero-point Energies -1632.842808 Eh
Sum of electronic and thermal Energies -1632.821037 Eh
Sum of electronic and thermal Enthalpies -1632.820092 Eh
Sum of electronic and thermal Free Energies -1632.897796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3645 4.0251 -1.3624 4.4631

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1832 -131.4479 -130.8018 -1.9481 3.9698 6.0152

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