GENERAL INFO

Title: 000132499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 Cl 1 N 1 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: -1213.00859948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7509 1.3462 2.7142 3.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9893 -117.5601 -122.3814 -7.3427 1.1874 -3.5772

JOB |

Energies

Energy Value Units
SCF Done: -1213.00849051 Eh
Zero-point correction 0.367187 Eh
Thermal correction to Energy 0.387085 Eh
Thermal correction to Enthalpy 0.388030 Eh
Thermal correction to Gibbs Free Energy 0.315815 Eh
Sum of electronic and zero-point Energies -1212.641304 Eh
Sum of electronic and thermal Energies -1212.621405 Eh
Sum of electronic and thermal Enthalpies -1212.620461 Eh
Sum of electronic and thermal Free Energies -1212.692675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4195 1.5123 -2.6981 3.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4840 -118.0733 -120.6308 6.7867 1.6407 4.5600

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