GENERAL INFO

Title: 000022544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19053
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: -957.656675924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2679 -0.6614 -1.1986 6.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4587 -77.9861 -85.9957 -5.3396 -3.5155 2.5152

JOB |

Energies

Energy Value Units
SCF Done: -957.656663148 Eh
Zero-point correction 0.208414 Eh
Thermal correction to Energy 0.222608 Eh
Thermal correction to Enthalpy 0.223552 Eh
Thermal correction to Gibbs Free Energy 0.166465 Eh
Sum of electronic and zero-point Energies -957.448249 Eh
Sum of electronic and thermal Energies -957.434056 Eh
Sum of electronic and thermal Enthalpies -957.433111 Eh
Sum of electronic and thermal Free Energies -957.490198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3002 -0.9312 0.7755 6.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0118 -77.3145 -86.9645 6.2043 -1.5440 0.0317

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