GENERAL INFO

Title: 000138737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -903.571426991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3357 0.8699 -0.1915 4.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7969 -74.8537 -83.5760 -5.5342 0.9088 -1.8422

JOB |

Energies

Energy Value Units
SCF Done: -903.571457481 Eh
Zero-point correction 0.216690 Eh
Thermal correction to Energy 0.229398 Eh
Thermal correction to Enthalpy 0.230343 Eh
Thermal correction to Gibbs Free Energy 0.177056 Eh
Sum of electronic and zero-point Energies -903.354767 Eh
Sum of electronic and thermal Energies -903.342059 Eh
Sum of electronic and thermal Enthalpies -903.341115 Eh
Sum of electronic and thermal Free Energies -903.394401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4192 -0.1521 -0.1867 4.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5352 -73.2562 -83.4511 -3.8743 -0.5784 2.2858

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