GENERAL INFO

Title: 000054801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 Cl 1 N 4 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: -1413.54157378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5529 0.6299 3.0812 3.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7667 -137.2980 -145.3280 1.1610 -5.3372 2.8684

JOB |

Energies

Energy Value Units
SCF Done: -1413.54152013 Eh
Zero-point correction 0.368738 Eh
Thermal correction to Energy 0.392630 Eh
Thermal correction to Enthalpy 0.393574 Eh
Thermal correction to Gibbs Free Energy 0.312374 Eh
Sum of electronic and zero-point Energies -1413.172782 Eh
Sum of electronic and thermal Energies -1413.148890 Eh
Sum of electronic and thermal Enthalpies -1413.147946 Eh
Sum of electronic and thermal Free Energies -1413.229146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5626 -0.2839 3.1273 3.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8232 -140.3011 -143.4065 0.7586 -3.9555 5.6469

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