GENERAL INFO

Title: 000253264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N3O3
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: -1047.72460520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1855 -0.1241 -1.6302 1.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3061 -130.8071 -134.1192 -4.0550 -0.6820 0.9720

JOB |

Energies

Energy Value Units
SCF Done: -1047.72462182 Eh
Zero-point correction 0.331356 Eh
Thermal correction to Energy 0.353586 Eh
Thermal correction to Enthalpy 0.354531 Eh
Thermal correction to Gibbs Free Energy 0.275088 Eh
Sum of electronic and zero-point Energies -1047.393266 Eh
Sum of electronic and thermal Energies -1047.371035 Eh
Sum of electronic and thermal Enthalpies -1047.370091 Eh
Sum of electronic and thermal Free Energies -1047.449534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3456 0.1350 1.6030 1.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7966 -130.5097 -133.3753 4.6824 2.4311 1.2046

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