GENERAL INFO

Title: 000042246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -1187.42030069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2148 -2.8578 1.1046 4.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6677 -120.4635 -110.0216 -2.3895 -1.5204 3.0094

JOB |

Energies

Energy Value Units
SCF Done: -1187.42031628 Eh
Zero-point correction 0.286019 Eh
Thermal correction to Energy 0.301943 Eh
Thermal correction to Enthalpy 0.302887 Eh
Thermal correction to Gibbs Free Energy 0.241795 Eh
Sum of electronic and zero-point Energies -1187.134297 Eh
Sum of electronic and thermal Energies -1187.118373 Eh
Sum of electronic and thermal Enthalpies -1187.117429 Eh
Sum of electronic and thermal Free Energies -1187.178522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1327 -3.0508 0.7726 4.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5507 -120.6018 -110.1072 2.0115 -2.2243 3.6263

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