GENERAL INFO

Title: 000057232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -1280.72110011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1048 2.1716 1.7969 4.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7791 -137.4873 -123.9776 1.1089 3.9655 1.5384

JOB |

Energies

Energy Value Units
SCF Done: -1280.72110629 Eh
Zero-point correction 0.305588 Eh
Thermal correction to Energy 0.324482 Eh
Thermal correction to Enthalpy 0.325426 Eh
Thermal correction to Gibbs Free Energy 0.253033 Eh
Sum of electronic and zero-point Energies -1280.415518 Eh
Sum of electronic and thermal Energies -1280.396625 Eh
Sum of electronic and thermal Enthalpies -1280.395681 Eh
Sum of electronic and thermal Free Energies -1280.468074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0189 -2.2046 1.9455 4.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3972 -138.2771 -124.0935 1.7545 -4.0578 0.1637

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