GENERAL INFO

Title: 000260360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClN2O
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: -1149.31405690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0220 1.3624 -5.4763 5.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1405 -105.4858 -109.0633 7.5790 -4.0317 -1.6171

JOB |

Energies

Energy Value Units
SCF Done: -1149.31400183 Eh
Zero-point correction 0.273735 Eh
Thermal correction to Energy 0.291801 Eh
Thermal correction to Enthalpy 0.292745 Eh
Thermal correction to Gibbs Free Energy 0.224078 Eh
Sum of electronic and zero-point Energies -1149.040266 Eh
Sum of electronic and thermal Energies -1149.022201 Eh
Sum of electronic and thermal Enthalpies -1149.021257 Eh
Sum of electronic and thermal Free Energies -1149.089924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4660 1.6398 5.2961 5.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9887 -103.4739 -108.9495 -7.6759 -1.7911 2.3982

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