GENERAL INFO

Title: 000097478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -957.644293601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8219 0.1825 0.4460 4.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7322 -74.7002 -89.2242 -0.8234 -3.8060 -0.0574

JOB |

Energies

Energy Value Units
SCF Done: -957.644290655 Eh
Zero-point correction 0.213914 Eh
Thermal correction to Energy 0.225578 Eh
Thermal correction to Enthalpy 0.226522 Eh
Thermal correction to Gibbs Free Energy 0.175375 Eh
Sum of electronic and zero-point Energies -957.430377 Eh
Sum of electronic and thermal Energies -957.418713 Eh
Sum of electronic and thermal Enthalpies -957.417769 Eh
Sum of electronic and thermal Free Energies -957.468916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8215 -0.1251 -0.4689 4.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7783 -74.7386 -89.1902 0.7745 3.9030 0.5954

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