GENERAL INFO

Title: 000006313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1012.93437374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7459 2.1328 0.9688 2.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5188 -90.1995 -86.2450 -2.3585 -8.4221 0.4072

JOB |

Energies

Energy Value Units
SCF Done: -1012.93433510 Eh
Zero-point correction 0.226272 Eh
Thermal correction to Energy 0.241434 Eh
Thermal correction to Enthalpy 0.242379 Eh
Thermal correction to Gibbs Free Energy 0.182217 Eh
Sum of electronic and zero-point Energies -1012.708063 Eh
Sum of electronic and thermal Energies -1012.692901 Eh
Sum of electronic and thermal Enthalpies -1012.691956 Eh
Sum of electronic and thermal Free Energies -1012.752118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8852 -0.6064 -2.1478 2.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5135 -86.2707 -91.0058 -7.6958 -2.7997 -0.0085

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