GENERAL INFO

Title: 000115453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -1400.16937678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8304 0.2278 -0.7484 1.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9476 -145.3567 -139.8466 -12.3275 -3.5797 13.5503

JOB |

Energies

Energy Value Units
SCF Done: -1400.16934886 Eh
Zero-point correction 0.360958 Eh
Thermal correction to Energy 0.382044 Eh
Thermal correction to Enthalpy 0.382988 Eh
Thermal correction to Gibbs Free Energy 0.308364 Eh
Sum of electronic and zero-point Energies -1399.808391 Eh
Sum of electronic and thermal Energies -1399.787305 Eh
Sum of electronic and thermal Enthalpies -1399.786360 Eh
Sum of electronic and thermal Free Energies -1399.860985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6960 -0.7013 -0.7694 1.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1810 -150.9928 -132.7641 -14.0152 6.2458 -8.1255

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