GENERAL INFO

Title: 000036658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 3
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: -916.330849363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5394 3.9447 -0.9949 4.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9537 -100.0262 -120.7000 -3.6004 0.8979 -1.3387

JOB |

Energies

Energy Value Units
SCF Done: -916.330823186 Eh
Zero-point correction 0.302966 Eh
Thermal correction to Energy 0.323494 Eh
Thermal correction to Enthalpy 0.324439 Eh
Thermal correction to Gibbs Free Energy 0.251703 Eh
Sum of electronic and zero-point Energies -916.027857 Eh
Sum of electronic and thermal Energies -916.007329 Eh
Sum of electronic and thermal Enthalpies -916.006385 Eh
Sum of electronic and thermal Free Energies -916.079121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6639 -0.0878 -1.1110 4.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7027 -122.3252 -121.4797 16.8682 -2.3965 2.0727

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