GENERAL INFO

Title: 000259485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClN2O
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: -1301.58739101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9823 2.5987 2.8167 3.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9320 -130.7150 -130.9528 17.0327 7.8262 -7.8763

JOB |

Energies

Energy Value Units
SCF Done: -1301.58739109 Eh
Zero-point correction 0.302552 Eh
Thermal correction to Energy 0.320980 Eh
Thermal correction to Enthalpy 0.321924 Eh
Thermal correction to Gibbs Free Energy 0.253829 Eh
Sum of electronic and zero-point Energies -1301.284839 Eh
Sum of electronic and thermal Energies -1301.266412 Eh
Sum of electronic and thermal Enthalpies -1301.265467 Eh
Sum of electronic and thermal Free Energies -1301.333562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9479 -1.1091 -3.6779 3.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2926 -124.8692 -136.1351 -11.7982 -14.4216 -4.9893

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