GENERAL INFO

Title: 000139197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -1075.39399003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1814 -1.9451 -0.8202 2.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4802 -96.1699 -108.6502 10.5475 5.5343 -0.3521

JOB |

Energies

Energy Value Units
SCF Done: -1075.39399417 Eh
Zero-point correction 0.297783 Eh
Thermal correction to Energy 0.313568 Eh
Thermal correction to Enthalpy 0.314513 Eh
Thermal correction to Gibbs Free Energy 0.251792 Eh
Sum of electronic and zero-point Energies -1075.096212 Eh
Sum of electronic and thermal Energies -1075.080426 Eh
Sum of electronic and thermal Enthalpies -1075.079482 Eh
Sum of electronic and thermal Free Energies -1075.142202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2636 1.9728 0.7266 2.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0165 -95.3420 -108.3836 -8.3952 -4.2906 -0.4848

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