GENERAL INFO

Title: 000073671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 1 N 3 O 1
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: -1281.92806527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7410 3.4109 -0.7443 5.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1607 -135.7375 -125.1006 -2.5812 -1.4268 7.0376

JOB |

Energies

Energy Value Units
SCF Done: -1281.92807670 Eh
Zero-point correction 0.325469 Eh
Thermal correction to Energy 0.345781 Eh
Thermal correction to Enthalpy 0.346725 Eh
Thermal correction to Gibbs Free Energy 0.274929 Eh
Sum of electronic and zero-point Energies -1281.602607 Eh
Sum of electronic and thermal Energies -1281.582296 Eh
Sum of electronic and thermal Enthalpies -1281.581352 Eh
Sum of electronic and thermal Free Energies -1281.653148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6901 -3.4484 0.8792 5.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6970 -134.4913 -126.8092 2.5177 0.3965 8.2775

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