GENERAL INFO

Title: 000258328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClN2O
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: -1110.11887552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3132 3.4743 2.6142 4.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4574 -98.8485 -104.1986 4.7967 13.4671 1.8116

JOB |

Energies

Energy Value Units
SCF Done: -1110.11886354 Eh
Zero-point correction 0.250786 Eh
Thermal correction to Energy 0.265744 Eh
Thermal correction to Enthalpy 0.266688 Eh
Thermal correction to Gibbs Free Energy 0.207859 Eh
Sum of electronic and zero-point Energies -1109.868078 Eh
Sum of electronic and thermal Energies -1109.853120 Eh
Sum of electronic and thermal Enthalpies -1109.852176 Eh
Sum of electronic and thermal Free Energies -1109.911005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0715 -4.1948 1.5383 4.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3039 -97.4329 -105.1700 8.7186 -11.6694 0.4729

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