GENERAL INFO

Title: 000186798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 1 N 1 O 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: -1362.15173812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3236 3.6238 -0.3583 3.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7750 -138.1788 -124.6543 -6.9563 -6.0018 -1.7948

JOB |

Energies

Energy Value Units
SCF Done: -1362.15173169 Eh
Zero-point correction 0.350643 Eh
Thermal correction to Energy 0.373188 Eh
Thermal correction to Enthalpy 0.374132 Eh
Thermal correction to Gibbs Free Energy 0.294810 Eh
Sum of electronic and zero-point Energies -1361.801089 Eh
Sum of electronic and thermal Energies -1361.778543 Eh
Sum of electronic and thermal Enthalpies -1361.777599 Eh
Sum of electronic and thermal Free Energies -1361.856921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9255 -3.6483 0.9199 3.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9194 -140.2133 -125.2785 5.0026 4.3070 -0.4740

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