GENERAL INFO

Title: 000096703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 N 2 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: -1111.27428257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2044 1.4378 1.3257 3.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1773 -97.4001 -105.6884 12.0230 -9.5929 -2.7389

JOB |

Energies

Energy Value Units
SCF Done: -1111.27429772 Eh
Zero-point correction 0.272849 Eh
Thermal correction to Energy 0.288703 Eh
Thermal correction to Enthalpy 0.289648 Eh
Thermal correction to Gibbs Free Energy 0.227940 Eh
Sum of electronic and zero-point Energies -1111.001449 Eh
Sum of electronic and thermal Energies -1110.985594 Eh
Sum of electronic and thermal Enthalpies -1110.984650 Eh
Sum of electronic and thermal Free Energies -1111.046357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2707 1.1115 -1.4683 3.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8711 -95.0216 -106.0647 -11.0473 -8.4517 2.3263

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