GENERAL INFO

Title: 000259620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22ClNO
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: -1440.13130171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7895 0.7699 0.0330 1.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4145 -143.3189 -145.2604 -5.5998 4.3159 1.5266

JOB |

Energies

Energy Value Units
SCF Done: -1440.13133036 Eh
Zero-point correction 0.377585 Eh
Thermal correction to Energy 0.400947 Eh
Thermal correction to Enthalpy 0.401892 Eh
Thermal correction to Gibbs Free Energy 0.323580 Eh
Sum of electronic and zero-point Energies -1439.753745 Eh
Sum of electronic and thermal Energies -1439.730383 Eh
Sum of electronic and thermal Enthalpies -1439.729439 Eh
Sum of electronic and thermal Free Energies -1439.807750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7823 -0.7859 0.0367 1.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9225 -143.6051 -144.4729 -6.1885 -2.8370 -1.3391

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