GENERAL INFO

Title: 000111748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -820.534126572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7417 1.8168 -0.7068 8.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
24.8547 -81.2598 -114.0210 17.0735 -3.0137 0.2112

JOB |

Energies

Energy Value Units
SCF Done: -820.534126765 Eh
Zero-point correction 0.303454 Eh
Thermal correction to Energy 0.320961 Eh
Thermal correction to Enthalpy 0.321905 Eh
Thermal correction to Gibbs Free Energy 0.256935 Eh
Sum of electronic and zero-point Energies -820.230673 Eh
Sum of electronic and thermal Energies -820.213166 Eh
Sum of electronic and thermal Enthalpies -820.212222 Eh
Sum of electronic and thermal Free Energies -820.277192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8166 1.6230 0.6963 8.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
25.1118 -81.4776 -113.9289 -17.2677 -4.0531 -0.2440

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