GENERAL INFO

Title: 000228221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14ClN
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: -903.579367986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1077 0.9557 0.0338 5.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4554 -72.0495 -83.9214 2.3981 0.0976 0.1409

JOB |

Energies

Energy Value Units
SCF Done: -903.579334754 Eh
Zero-point correction 0.216396 Eh
Thermal correction to Energy 0.229517 Eh
Thermal correction to Enthalpy 0.230461 Eh
Thermal correction to Gibbs Free Energy 0.174901 Eh
Sum of electronic and zero-point Energies -903.362939 Eh
Sum of electronic and thermal Energies -903.349818 Eh
Sum of electronic and thermal Enthalpies -903.348874 Eh
Sum of electronic and thermal Free Energies -903.404433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1280 0.8399 -0.0094 5.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9005 -71.8594 -83.9224 1.5131 0.0112 -0.0196

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