GENERAL INFO

Title: 000297451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClN2O
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: -1072.09716596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5381 0.9918 -1.5913 1.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7214 -103.9960 -92.3331 6.1998 -4.3194 4.6567

JOB |

Energies

Energy Value Units
SCF Done: -1072.09713500 Eh
Zero-point correction 0.244305 Eh
Thermal correction to Energy 0.259890 Eh
Thermal correction to Enthalpy 0.260834 Eh
Thermal correction to Gibbs Free Energy 0.197264 Eh
Sum of electronic and zero-point Energies -1071.852830 Eh
Sum of electronic and thermal Energies -1071.837245 Eh
Sum of electronic and thermal Enthalpies -1071.836301 Eh
Sum of electronic and thermal Free Energies -1071.899871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7488 -0.6006 -1.6984 1.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1400 -100.0973 -97.3733 4.9540 6.2979 -7.3135

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