GENERAL INFO

Title: 000013900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 N 2
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: -995.732785630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3702 -0.1563 -0.2406 1.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1988 -75.5548 -93.4755 -3.4348 -2.6384 2.5452

JOB |

Energies

Energy Value Units
SCF Done: -995.732762799 Eh
Zero-point correction 0.217793 Eh
Thermal correction to Energy 0.231226 Eh
Thermal correction to Enthalpy 0.232171 Eh
Thermal correction to Gibbs Free Energy 0.177168 Eh
Sum of electronic and zero-point Energies -995.514969 Eh
Sum of electronic and thermal Energies -995.501536 Eh
Sum of electronic and thermal Enthalpies -995.500592 Eh
Sum of electronic and thermal Free Energies -995.555595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3765 0.0265 0.2539 1.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7214 -76.2689 -93.7026 5.8187 2.4150 0.9328

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