GENERAL INFO

Title: 000115927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93685
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: -903.562836983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8659 -1.0585 -1.0042 3.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2109 -73.6298 -82.5211 -3.2990 0.1530 -1.5432

JOB |

Energies

Energy Value Units
SCF Done: -903.562831981 Eh
Zero-point correction 0.216749 Eh
Thermal correction to Energy 0.229598 Eh
Thermal correction to Enthalpy 0.230542 Eh
Thermal correction to Gibbs Free Energy 0.175203 Eh
Sum of electronic and zero-point Energies -903.346083 Eh
Sum of electronic and thermal Energies -903.333234 Eh
Sum of electronic and thermal Enthalpies -903.332290 Eh
Sum of electronic and thermal Free Energies -903.387629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9075 1.2974 0.4531 3.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7448 -75.8195 -80.1965 3.4848 -0.8064 -4.0948

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