GENERAL INFO

Title: 000050500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 1 N 1 O 2
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: -1437.98996400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4626 2.0976 0.5274 2.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3005 -125.4362 -152.0094 8.9975 -2.1699 4.1881

JOB |

Energies

Energy Value Units
SCF Done: -1437.98993057 Eh
Zero-point correction 0.352027 Eh
Thermal correction to Energy 0.373040 Eh
Thermal correction to Enthalpy 0.373984 Eh
Thermal correction to Gibbs Free Energy 0.299964 Eh
Sum of electronic and zero-point Energies -1437.637904 Eh
Sum of electronic and thermal Energies -1437.616891 Eh
Sum of electronic and thermal Enthalpies -1437.615947 Eh
Sum of electronic and thermal Free Energies -1437.689966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5426 2.0538 0.6159 2.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6411 -126.1790 -151.6131 8.8997 -1.2907 5.6719

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