GENERAL INFO

Title: 000234073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O
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: -821.434870343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5044 -7.5789 1.1361 7.6802

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3846 -105.2768 -116.7635 1.8511 0.2104 -4.7855

JOB |

Energies

Energy Value Units
SCF Done: -821.434856246 Eh
Zero-point correction 0.313733 Eh
Thermal correction to Energy 0.332839 Eh
Thermal correction to Enthalpy 0.333783 Eh
Thermal correction to Gibbs Free Energy 0.264703 Eh
Sum of electronic and zero-point Energies -821.121123 Eh
Sum of electronic and thermal Energies -821.102017 Eh
Sum of electronic and thermal Enthalpies -821.101073 Eh
Sum of electronic and thermal Free Energies -821.170153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5065 7.6388 -0.6126 7.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5312 -105.5138 -117.3207 -2.8677 -0.5031 -4.1218

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