GENERAL INFO

Title: 000163805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 5
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: -855.544083900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1346 0.2045 0.0388 1.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4868 -114.1210 -122.2885 30.5846 1.0131 1.1004

JOB |

Energies

Energy Value Units
SCF Done: -855.544080958 Eh
Zero-point correction 0.316598 Eh
Thermal correction to Energy 0.336185 Eh
Thermal correction to Enthalpy 0.337129 Eh
Thermal correction to Gibbs Free Energy 0.266921 Eh
Sum of electronic and zero-point Energies -855.227483 Eh
Sum of electronic and thermal Energies -855.207896 Eh
Sum of electronic and thermal Enthalpies -855.206952 Eh
Sum of electronic and thermal Free Energies -855.277160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1290 0.2364 0.0274 1.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1237 -115.7343 -122.3422 31.1202 0.1329 1.0225

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