GENERAL INFO

Title: 000234072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138269
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: -821.434651774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3924 -7.6368 0.0078 7.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1352 -103.1786 -117.8448 4.4122 -0.0289 -0.0411

JOB |

Energies

Energy Value Units
SCF Done: -821.434654237 Eh
Zero-point correction 0.313460 Eh
Thermal correction to Energy 0.331987 Eh
Thermal correction to Enthalpy 0.332932 Eh
Thermal correction to Gibbs Free Energy 0.266068 Eh
Sum of electronic and zero-point Energies -821.121195 Eh
Sum of electronic and thermal Energies -821.102667 Eh
Sum of electronic and thermal Enthalpies -821.101723 Eh
Sum of electronic and thermal Free Energies -821.168586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4060 7.6361 0.0013 7.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3061 -103.7151 -117.8449 -5.8896 0.0267 -0.0202

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