GENERAL INFO

Title: 000233951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O3
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: -917.624880081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2858 0.6237 -0.6848 3.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1877 -106.3538 -116.5847 -4.4621 4.4851 4.5760

JOB |

Energies

Energy Value Units
SCF Done: -917.624910258 Eh
Zero-point correction 0.329853 Eh
Thermal correction to Energy 0.349524 Eh
Thermal correction to Enthalpy 0.350468 Eh
Thermal correction to Gibbs Free Energy 0.279704 Eh
Sum of electronic and zero-point Energies -917.295057 Eh
Sum of electronic and thermal Energies -917.275387 Eh
Sum of electronic and thermal Enthalpies -917.274442 Eh
Sum of electronic and thermal Free Energies -917.345207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7478 2.0075 0.2718 3.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7843 -121.3988 -111.2876 13.8970 6.3553 2.9578

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