GENERAL INFO

Title: 000295059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185786
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: -1263.58086215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6013 1.2865 -2.2473 3.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0729 -121.1943 -121.5737 -2.8385 5.7665 -4.4627

JOB |

Energies

Energy Value Units
SCF Done: -1263.58084558 Eh
Zero-point correction 0.292818 Eh
Thermal correction to Energy 0.312776 Eh
Thermal correction to Enthalpy 0.313721 Eh
Thermal correction to Gibbs Free Energy 0.242292 Eh
Sum of electronic and zero-point Energies -1263.288028 Eh
Sum of electronic and thermal Energies -1263.268069 Eh
Sum of electronic and thermal Enthalpies -1263.267125 Eh
Sum of electronic and thermal Free Energies -1263.338553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5286 2.3594 -1.2296 3.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7783 -117.3354 -125.5444 -5.9706 3.2710 -1.4792

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