GENERAL INFO

Title: 000054022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1189.82467202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5561 -1.0009 2.6277 2.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0369 -111.8786 -122.9804 6.0250 5.8313 2.9933

JOB |

Energies

Energy Value Units
SCF Done: -1189.82471658 Eh
Zero-point correction 0.325349 Eh
Thermal correction to Energy 0.345656 Eh
Thermal correction to Enthalpy 0.346600 Eh
Thermal correction to Gibbs Free Energy 0.274488 Eh
Sum of electronic and zero-point Energies -1189.499367 Eh
Sum of electronic and thermal Energies -1189.479061 Eh
Sum of electronic and thermal Enthalpies -1189.478117 Eh
Sum of electronic and thermal Free Energies -1189.550229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5855 -0.5452 -2.7527 2.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9531 -108.5007 -124.5091 -8.1158 5.2493 -2.4339

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