GENERAL INFO

Title: 000095478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 1 N 3
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: -1246.06397917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0687 -1.4670 2.9994 6.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4048 -123.1313 -129.9037 4.4016 2.6625 1.5119

JOB |

Energies

Energy Value Units
SCF Done: -1246.06396570 Eh
Zero-point correction 0.350677 Eh
Thermal correction to Energy 0.371594 Eh
Thermal correction to Enthalpy 0.372538 Eh
Thermal correction to Gibbs Free Energy 0.298419 Eh
Sum of electronic and zero-point Energies -1245.713288 Eh
Sum of electronic and thermal Energies -1245.692372 Eh
Sum of electronic and thermal Enthalpies -1245.691428 Eh
Sum of electronic and thermal Free Energies -1245.765547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1091 0.8679 -3.1474 6.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5119 -122.1351 -130.2597 -0.8228 -1.8325 1.1171

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