GENERAL INFO

Title: 000002081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 N 1 O 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: -1170.43724030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5346 1.9735 -0.9254 2.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6294 -105.4592 -108.9714 -2.8288 8.6699 -1.3223

JOB |

Energies

Energy Value Units
SCF Done: -1170.43718110 Eh
Zero-point correction 0.284615 Eh
Thermal correction to Energy 0.303356 Eh
Thermal correction to Enthalpy 0.304301 Eh
Thermal correction to Gibbs Free Energy 0.236283 Eh
Sum of electronic and zero-point Energies -1170.152566 Eh
Sum of electronic and thermal Energies -1170.133825 Eh
Sum of electronic and thermal Enthalpies -1170.132880 Eh
Sum of electronic and thermal Free Energies -1170.200898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5592 2.0523 -0.6817 2.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6410 -105.3542 -109.4052 -4.3706 8.5735 -0.7685

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