GENERAL INFO

Title: 000238689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O
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: -820.183732641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2725 -0.9981 2.7101 4.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8635 -112.1686 -106.7237 -5.2211 -2.1884 2.3925

JOB |

Energies

Energy Value Units
SCF Done: -820.183710843 Eh
Zero-point correction 0.292109 Eh
Thermal correction to Energy 0.309726 Eh
Thermal correction to Enthalpy 0.310670 Eh
Thermal correction to Gibbs Free Energy 0.245137 Eh
Sum of electronic and zero-point Energies -819.891601 Eh
Sum of electronic and thermal Energies -819.873985 Eh
Sum of electronic and thermal Enthalpies -819.873041 Eh
Sum of electronic and thermal Free Energies -819.938574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2716 -1.1001 2.6716 4.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3193 -112.0872 -106.5427 -4.9763 -2.2998 1.9773

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