GENERAL INFO

Title: 000021111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -1284.79023339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7494 -0.3627 -0.2483 2.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5281 -113.4983 -120.5582 -10.4183 3.8331 -1.6539

JOB |

Energies

Energy Value Units
SCF Done: -1284.79020328 Eh
Zero-point correction 0.316173 Eh
Thermal correction to Energy 0.337762 Eh
Thermal correction to Enthalpy 0.338706 Eh
Thermal correction to Gibbs Free Energy 0.261306 Eh
Sum of electronic and zero-point Energies -1284.474030 Eh
Sum of electronic and thermal Energies -1284.452442 Eh
Sum of electronic and thermal Enthalpies -1284.451497 Eh
Sum of electronic and thermal Free Energies -1284.528898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7681 -0.1240 -0.2684 2.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6218 -114.3624 -120.7240 -11.1843 -0.1810 0.5464

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