GENERAL INFO

Title: 000125717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 Cl 1 N 2 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: -1379.29797986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0126 -0.2921 2.2388 5.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8052 -128.7714 -131.0570 1.6433 -4.3614 1.1739

JOB |

Energies

Energy Value Units
SCF Done: -1379.29796643 Eh
Zero-point correction 0.359913 Eh
Thermal correction to Energy 0.383585 Eh
Thermal correction to Enthalpy 0.384530 Eh
Thermal correction to Gibbs Free Energy 0.301882 Eh
Sum of electronic and zero-point Energies -1378.938053 Eh
Sum of electronic and thermal Energies -1378.914381 Eh
Sum of electronic and thermal Enthalpies -1378.913437 Eh
Sum of electronic and thermal Free Energies -1378.996084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9136 0.0366 -2.4657 5.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7125 -129.6108 -130.2367 -3.8925 -4.1763 -1.3384

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