GENERAL INFO

Title: 000194324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -1376.97241853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7206 -1.2670 0.2915 1.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8668 -133.8473 -131.6541 -5.7867 -6.9077 4.9122

JOB |

Energies

Energy Value Units
SCF Done: -1376.97247905 Eh
Zero-point correction 0.318767 Eh
Thermal correction to Energy 0.340245 Eh
Thermal correction to Enthalpy 0.341189 Eh
Thermal correction to Gibbs Free Energy 0.265524 Eh
Sum of electronic and zero-point Energies -1376.653712 Eh
Sum of electronic and thermal Energies -1376.632234 Eh
Sum of electronic and thermal Enthalpies -1376.631290 Eh
Sum of electronic and thermal Free Energies -1376.706955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7162 -0.7077 -1.0940 1.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3671 -127.8143 -138.0091 8.7480 -1.2527 -1.4577

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