GENERAL INFO

Title: 000035956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 Cl 1 N 3
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: -974.901466290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1011 -0.3443 1.8001 2.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0999 -80.9250 -86.6883 -1.2746 6.6267 2.0597

JOB |

Energies

Energy Value Units
SCF Done: -974.901476354 Eh
Zero-point correction 0.219556 Eh
Thermal correction to Energy 0.234077 Eh
Thermal correction to Enthalpy 0.235021 Eh
Thermal correction to Gibbs Free Energy 0.174975 Eh
Sum of electronic and zero-point Energies -974.681921 Eh
Sum of electronic and thermal Energies -974.667400 Eh
Sum of electronic and thermal Enthalpies -974.666456 Eh
Sum of electronic and thermal Free Energies -974.726502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2971 0.3990 -1.6529 2.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0822 -80.9204 -84.6853 1.5466 -6.2584 1.4830

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