GENERAL INFO

Title: 000037763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 1 N 1 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: -1132.02628828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0521 2.2450 2.6325 4.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9820 -101.3357 -105.1135 -2.3095 -0.7055 -1.9780

JOB |

Energies

Energy Value Units
SCF Done: -1132.02644191 Eh
Zero-point correction 0.264794 Eh
Thermal correction to Energy 0.281139 Eh
Thermal correction to Enthalpy 0.282083 Eh
Thermal correction to Gibbs Free Energy 0.220852 Eh
Sum of electronic and zero-point Energies -1131.761648 Eh
Sum of electronic and thermal Energies -1131.745303 Eh
Sum of electronic and thermal Enthalpies -1131.744359 Eh
Sum of electronic and thermal Free Energies -1131.805590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5888 -1.7605 2.5258 4.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0602 -100.9747 -104.9878 0.8538 0.1608 1.8443

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