GENERAL INFO

Title: 000002475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 Cl 1 N 1 O 2
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: -1210.84485699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2875 -0.2456 -2.0594 2.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8708 -117.1441 -117.1010 4.2767 -8.4100 2.7292

JOB |

Energies

Energy Value Units
SCF Done: -1210.84492090 Eh
Zero-point correction 0.333740 Eh
Thermal correction to Energy 0.353988 Eh
Thermal correction to Enthalpy 0.354933 Eh
Thermal correction to Gibbs Free Energy 0.283254 Eh
Sum of electronic and zero-point Energies -1210.511181 Eh
Sum of electronic and thermal Energies -1210.490932 Eh
Sum of electronic and thermal Enthalpies -1210.489988 Eh
Sum of electronic and thermal Free Energies -1210.561667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1163 1.0509 1.8075 2.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1378 -114.6140 -120.1630 -1.7424 8.5317 1.5825

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