GENERAL INFO

Title: 000145176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: -1454.96207446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1264 2.9403 0.0978 2.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8209 -138.9303 -160.5599 -8.4400 0.2829 -0.1681

JOB |

Energies

Energy Value Units
SCF Done: -1454.96206528 Eh
Zero-point correction 0.342256 Eh
Thermal correction to Energy 0.365641 Eh
Thermal correction to Enthalpy 0.366585 Eh
Thermal correction to Gibbs Free Energy 0.284953 Eh
Sum of electronic and zero-point Energies -1454.619809 Eh
Sum of electronic and thermal Energies -1454.596425 Eh
Sum of electronic and thermal Enthalpies -1454.595480 Eh
Sum of electronic and thermal Free Energies -1454.677112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1110 -2.9426 0.0170 2.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7179 -137.9997 -160.5359 -8.1859 -0.0986 0.2277

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