GENERAL INFO

Title: 000051178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 Cl 2 N 2 O 1
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: -1686.04867469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3955 0.5313 3.0246 5.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5602 -136.6531 -134.6508 -8.7949 -1.2921 -8.0539

JOB |

Energies

Energy Value Units
SCF Done: -1686.04864670 Eh
Zero-point correction 0.304898 Eh
Thermal correction to Energy 0.323039 Eh
Thermal correction to Enthalpy 0.323983 Eh
Thermal correction to Gibbs Free Energy 0.257952 Eh
Sum of electronic and zero-point Energies -1685.743749 Eh
Sum of electronic and thermal Energies -1685.725608 Eh
Sum of electronic and thermal Enthalpies -1685.724664 Eh
Sum of electronic and thermal Free Energies -1685.790695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3007 1.4450 2.8574 5.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8850 -135.8217 -133.6019 -9.5932 -2.1298 -8.5510

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