GENERAL INFO

Title: 000270062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O3
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: -970.495668414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5035 -4.2272 0.1957 4.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4913 -130.6152 -118.1558 7.0334 -1.8295 3.4303

JOB |

Energies

Energy Value Units
SCF Done: -970.495687468 Eh
Zero-point correction 0.298271 Eh
Thermal correction to Energy 0.318558 Eh
Thermal correction to Enthalpy 0.319502 Eh
Thermal correction to Gibbs Free Energy 0.247282 Eh
Sum of electronic and zero-point Energies -970.197416 Eh
Sum of electronic and thermal Energies -970.177130 Eh
Sum of electronic and thermal Enthalpies -970.176185 Eh
Sum of electronic and thermal Free Energies -970.248405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1285 4.2304 0.9995 4.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1197 -127.6125 -120.9242 8.0114 3.5657 -6.3795

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