GENERAL INFO

Title: 000234050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19ClN2O
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: -1150.52585108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0054 -1.4310 0.6475 3.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4644 -101.3940 -109.6067 5.8553 -6.3396 -1.6303

JOB |

Energies

Energy Value Units
SCF Done: -1150.52585398 Eh
Zero-point correction 0.300862 Eh
Thermal correction to Energy 0.318096 Eh
Thermal correction to Enthalpy 0.319041 Eh
Thermal correction to Gibbs Free Energy 0.253432 Eh
Sum of electronic and zero-point Energies -1150.224992 Eh
Sum of electronic and thermal Energies -1150.207758 Eh
Sum of electronic and thermal Enthalpies -1150.206813 Eh
Sum of electronic and thermal Free Energies -1150.272422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0123 1.4534 -0.5626 3.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4128 -101.2863 -109.6456 -7.3231 4.9481 -0.8385

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