GENERAL INFO

Title: 000200258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 Cl 1 N 3 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: -1283.11113476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1748 -3.5274 -0.1467 3.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9924 -133.8212 -130.1790 11.3936 6.8807 -2.0472

JOB |

Energies

Energy Value Units
SCF Done: -1283.11111979 Eh
Zero-point correction 0.347575 Eh
Thermal correction to Energy 0.369407 Eh
Thermal correction to Enthalpy 0.370352 Eh
Thermal correction to Gibbs Free Energy 0.293319 Eh
Sum of electronic and zero-point Energies -1282.763545 Eh
Sum of electronic and thermal Energies -1282.741712 Eh
Sum of electronic and thermal Enthalpies -1282.740768 Eh
Sum of electronic and thermal Free Energies -1282.817801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3104 3.5207 0.0259 3.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9358 -132.1591 -129.9748 12.5805 -6.3862 1.2782

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