GENERAL INFO

Title: 000246853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17ClN2O3
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: -1413.85582644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2525 -1.3399 0.0204 1.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8623 -137.3450 -137.2287 8.4063 -0.5678 2.3798

JOB |

Energies

Energy Value Units
SCF Done: -1413.85581752 Eh
Zero-point correction 0.302075 Eh
Thermal correction to Energy 0.323331 Eh
Thermal correction to Enthalpy 0.324276 Eh
Thermal correction to Gibbs Free Energy 0.248778 Eh
Sum of electronic and zero-point Energies -1413.553743 Eh
Sum of electronic and thermal Energies -1413.532486 Eh
Sum of electronic and thermal Enthalpies -1413.531542 Eh
Sum of electronic and thermal Free Energies -1413.607040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2471 -1.3399 -0.0597 1.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9518 -136.5847 -137.3213 -8.5578 -1.1719 -2.2321

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