GENERAL INFO

Title: 000168655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 N 2 O 1
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: -1148.15176029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0885 -6.6030 -0.1344 6.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8658 -106.4195 -106.4337 -7.3116 -6.8904 -7.9019

JOB |

Energies

Energy Value Units
SCF Done: -1148.15173979 Eh
Zero-point correction 0.253492 Eh
Thermal correction to Energy 0.269761 Eh
Thermal correction to Enthalpy 0.270705 Eh
Thermal correction to Gibbs Free Energy 0.209142 Eh
Sum of electronic and zero-point Energies -1147.898248 Eh
Sum of electronic and thermal Energies -1147.881979 Eh
Sum of electronic and thermal Enthalpies -1147.881035 Eh
Sum of electronic and thermal Free Energies -1147.942598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1966 -6.1448 -0.0595 6.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4493 -109.4771 -106.2861 -9.8762 -5.4256 -8.8749

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