GENERAL INFO

Title: 000060154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Cl 1 N 1 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: -1359.70198270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0060 6.3122 -0.7561 7.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7456 -145.7927 -123.3864 -10.2340 -3.5435 0.0366

JOB |

Energies

Energy Value Units
SCF Done: -1359.70195000 Eh
Zero-point correction 0.309214 Eh
Thermal correction to Energy 0.328713 Eh
Thermal correction to Enthalpy 0.329657 Eh
Thermal correction to Gibbs Free Energy 0.259041 Eh
Sum of electronic and zero-point Energies -1359.392736 Eh
Sum of electronic and thermal Energies -1359.373237 Eh
Sum of electronic and thermal Enthalpies -1359.372293 Eh
Sum of electronic and thermal Free Energies -1359.442909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0166 -6.7258 0.3984 7.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2192 -140.6483 -124.2796 10.3143 5.8307 -2.1120

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