GENERAL INFO

Title: 000035755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -917.538039827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8086 4.6550 -0.3073 5.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8751 -117.0709 -121.0626 -14.4987 -0.2084 1.9956

JOB |

Energies

Energy Value Units
SCF Done: -917.538007862 Eh
Zero-point correction 0.328350 Eh
Thermal correction to Energy 0.348096 Eh
Thermal correction to Enthalpy 0.349040 Eh
Thermal correction to Gibbs Free Energy 0.276359 Eh
Sum of electronic and zero-point Energies -917.209658 Eh
Sum of electronic and thermal Energies -917.189912 Eh
Sum of electronic and thermal Enthalpies -917.188968 Eh
Sum of electronic and thermal Free Energies -917.261648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7817 4.6632 -0.4128 5.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4067 -118.0099 -120.4336 14.0103 -1.9715 -2.0303

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