GENERAL INFO

Title: 000253440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O3
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: -916.374688676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9368 -3.6296 3.7223 5.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7062 -114.8708 -119.9432 6.7889 -8.1030 3.4360

JOB |

Energies

Energy Value Units
SCF Done: -916.374628995 Eh
Zero-point correction 0.304398 Eh
Thermal correction to Energy 0.324218 Eh
Thermal correction to Enthalpy 0.325162 Eh
Thermal correction to Gibbs Free Energy 0.253536 Eh
Sum of electronic and zero-point Energies -916.070231 Eh
Sum of electronic and thermal Energies -916.050411 Eh
Sum of electronic and thermal Enthalpies -916.049467 Eh
Sum of electronic and thermal Free Energies -916.121093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5653 4.8121 1.5171 5.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9078 -115.9760 -115.7613 11.0452 3.0827 -3.3968

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