GENERAL INFO

Title: 000118060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 Cl 1 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: -1267.09722039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6877 -0.1186 3.1091 5.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6917 -129.6857 -117.7186 4.1646 -0.2144 -3.3200

JOB |

Energies

Energy Value Units
SCF Done: -1267.09724843 Eh
Zero-point correction 0.359876 Eh
Thermal correction to Energy 0.381237 Eh
Thermal correction to Enthalpy 0.382181 Eh
Thermal correction to Gibbs Free Energy 0.307854 Eh
Sum of electronic and zero-point Energies -1266.737372 Eh
Sum of electronic and thermal Energies -1266.716011 Eh
Sum of electronic and thermal Enthalpies -1266.715067 Eh
Sum of electronic and thermal Free Energies -1266.789394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5382 -0.2954 3.3136 5.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5134 -129.2465 -117.9121 3.5382 0.6472 3.3311

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