GENERAL INFO

Title: 000203070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 1 N 2 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: -1529.22326944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1462 -1.8585 0.6347 4.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3234 -120.3431 -165.4605 2.7601 3.8461 3.4158

JOB |

Energies

Energy Value Units
SCF Done: -1529.22327940 Eh
Zero-point correction 0.342965 Eh
Thermal correction to Energy 0.366574 Eh
Thermal correction to Enthalpy 0.367519 Eh
Thermal correction to Gibbs Free Energy 0.285629 Eh
Sum of electronic and zero-point Energies -1528.880314 Eh
Sum of electronic and thermal Energies -1528.856705 Eh
Sum of electronic and thermal Enthalpies -1528.855761 Eh
Sum of electronic and thermal Free Energies -1528.937650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3155 -1.3275 0.8141 4.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0215 -119.4511 -165.4922 2.4388 4.3780 1.5178

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