GENERAL INFO

Title: 000260358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159581
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: -1110.06691942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3745 -1.3131 3.8700 4.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8174 -103.2532 -92.4332 4.0840 -3.1272 -4.2838

JOB |

Energies

Energy Value Units
SCF Done: -1110.06689392 Eh
Zero-point correction 0.246239 Eh
Thermal correction to Energy 0.262939 Eh
Thermal correction to Enthalpy 0.263884 Eh
Thermal correction to Gibbs Free Energy 0.198539 Eh
Sum of electronic and zero-point Energies -1109.820655 Eh
Sum of electronic and thermal Energies -1109.803955 Eh
Sum of electronic and thermal Enthalpies -1109.803010 Eh
Sum of electronic and thermal Free Energies -1109.868355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4149 0.8225 -3.9793 4.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8088 -100.5066 -94.9884 -1.9255 0.8859 -5.5589

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