GENERAL INFO

Title: 000036575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 Cl 1 N 1 O 1
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: -978.664767942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1431 0.3880 -0.1617 4.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4499 -85.5970 -82.0890 0.8611 1.2895 0.1768

JOB |

Energies

Energy Value Units
SCF Done: -978.664693624 Eh
Zero-point correction 0.224744 Eh
Thermal correction to Energy 0.235397 Eh
Thermal correction to Enthalpy 0.236342 Eh
Thermal correction to Gibbs Free Energy 0.189110 Eh
Sum of electronic and zero-point Energies -978.439950 Eh
Sum of electronic and thermal Energies -978.429296 Eh
Sum of electronic and thermal Enthalpies -978.428352 Eh
Sum of electronic and thermal Free Energies -978.475583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1038 -0.6993 -0.1047 4.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1157 -86.7358 -82.0734 3.1788 1.1020 0.0550

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