GENERAL INFO

Title: 000295042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17ClN2O
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: -1263.58047262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1760 1.8207 -4.1265 5.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4861 -121.1380 -118.6042 0.8900 -8.5099 -5.1330

JOB |

Energies

Energy Value Units
SCF Done: -1263.58049836 Eh
Zero-point correction 0.292891 Eh
Thermal correction to Energy 0.312809 Eh
Thermal correction to Enthalpy 0.313754 Eh
Thermal correction to Gibbs Free Energy 0.241941 Eh
Sum of electronic and zero-point Energies -1263.287607 Eh
Sum of electronic and thermal Energies -1263.267689 Eh
Sum of electronic and thermal Enthalpies -1263.266745 Eh
Sum of electronic and thermal Free Energies -1263.338557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3515 3.4119 2.7495 5.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4972 -115.4309 -123.4180 -2.4501 -5.8029 4.3877

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