GENERAL INFO

Title: 000208325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 3 O 2
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: -896.550301378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8758 -2.9119 -0.4350 4.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4809 -120.6845 -109.8813 4.5677 -0.1714 -1.2752

JOB |

Energies

Energy Value Units
SCF Done: -896.550324071 Eh
Zero-point correction 0.316505 Eh
Thermal correction to Energy 0.336654 Eh
Thermal correction to Enthalpy 0.337598 Eh
Thermal correction to Gibbs Free Energy 0.265848 Eh
Sum of electronic and zero-point Energies -896.233819 Eh
Sum of electronic and thermal Energies -896.213670 Eh
Sum of electronic and thermal Enthalpies -896.212726 Eh
Sum of electronic and thermal Free Energies -896.284476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8289 -2.9396 0.5410 4.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9650 -120.6919 -109.9479 -4.8781 -0.0340 1.4947

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