GENERAL INFO

Title: 000241204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18ClNO
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: -1095.27409811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6018 -1.8819 -0.7221 4.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9694 -107.6710 -105.7308 1.6227 1.1947 -2.2367

JOB |

Energies

Energy Value Units
SCF Done: -1095.27403357 Eh
Zero-point correction 0.284228 Eh
Thermal correction to Energy 0.299026 Eh
Thermal correction to Enthalpy 0.299970 Eh
Thermal correction to Gibbs Free Energy 0.241442 Eh
Sum of electronic and zero-point Energies -1094.989805 Eh
Sum of electronic and thermal Energies -1094.975008 Eh
Sum of electronic and thermal Enthalpies -1094.974064 Eh
Sum of electronic and thermal Free Energies -1095.032592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6595 1.7495 -0.7631 4.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3581 -108.1891 -104.3575 -1.3393 0.0775 0.4474

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