GENERAL INFO

Title: 000162846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1132.36216746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5265 -0.9378 -2.2100 3.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1565 -102.0967 -107.8946 13.0321 3.2051 6.5211

JOB |

Energies

Energy Value Units
SCF Done: -1132.36214240 Eh
Zero-point correction 0.279053 Eh
Thermal correction to Energy 0.296578 Eh
Thermal correction to Enthalpy 0.297522 Eh
Thermal correction to Gibbs Free Energy 0.232891 Eh
Sum of electronic and zero-point Energies -1132.083090 Eh
Sum of electronic and thermal Energies -1132.065565 Eh
Sum of electronic and thermal Enthalpies -1132.064621 Eh
Sum of electronic and thermal Free Energies -1132.129251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5793 -1.3691 1.9031 3.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9794 -98.3426 -110.5640 -13.1753 0.2598 -4.9578

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