GENERAL INFO

Title: 000056467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36455
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: -896.471040716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0831 0.9291 -0.3068 1.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8911 -118.8090 -118.9377 9.4065 -7.5856 -0.9449

JOB |

Energies

Energy Value Units
SCF Done: -896.470958716 Eh
Zero-point correction 0.315437 Eh
Thermal correction to Energy 0.335125 Eh
Thermal correction to Enthalpy 0.336070 Eh
Thermal correction to Gibbs Free Energy 0.263967 Eh
Sum of electronic and zero-point Energies -896.155521 Eh
Sum of electronic and thermal Energies -896.135833 Eh
Sum of electronic and thermal Enthalpies -896.134889 Eh
Sum of electronic and thermal Free Energies -896.206991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0748 0.9863 0.0335 1.4591

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5531 -118.4873 -119.4820 -10.8386 -4.4354 0.6695

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