GENERAL INFO

Title: 000048338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 1 N 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: -980.838585333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0924 -1.7197 -0.4830 2.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3235 -99.0860 -84.4692 -9.4461 0.1639 1.2816

JOB |

Energies

Energy Value Units
SCF Done: -980.838606708 Eh
Zero-point correction 0.249665 Eh
Thermal correction to Energy 0.264371 Eh
Thermal correction to Enthalpy 0.265315 Eh
Thermal correction to Gibbs Free Energy 0.205029 Eh
Sum of electronic and zero-point Energies -980.588942 Eh
Sum of electronic and thermal Energies -980.574236 Eh
Sum of electronic and thermal Enthalpies -980.573292 Eh
Sum of electronic and thermal Free Energies -980.633577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3589 1.2548 -0.6571 2.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0010 -95.8563 -84.3878 -7.9223 0.4589 0.7571

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