GENERAL INFO

Title: 000031118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1453.05444475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6882 -0.4819 -0.7003 2.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3852 -137.2808 -142.8982 -37.0634 -4.1965 0.8654

JOB |

Energies

Energy Value Units
SCF Done: -1453.05443468 Eh
Zero-point correction 0.333935 Eh
Thermal correction to Energy 0.354757 Eh
Thermal correction to Enthalpy 0.355701 Eh
Thermal correction to Gibbs Free Energy 0.282180 Eh
Sum of electronic and zero-point Energies -1452.720500 Eh
Sum of electronic and thermal Energies -1452.699678 Eh
Sum of electronic and thermal Enthalpies -1452.698734 Eh
Sum of electronic and thermal Free Energies -1452.772255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7441 0.2768 0.5847 2.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2333 -129.9598 -142.9307 33.8489 0.0510 1.4316

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