GENERAL INFO

Title: 000058011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -919.973416947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1458 -2.6483 0.9151 3.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1894 -109.9089 -124.0502 0.6801 -3.1586 1.1844

JOB |

Energies

Energy Value Units
SCF Done: -919.973414348 Eh
Zero-point correction 0.371085 Eh
Thermal correction to Energy 0.393994 Eh
Thermal correction to Enthalpy 0.394938 Eh
Thermal correction to Gibbs Free Energy 0.316293 Eh
Sum of electronic and zero-point Energies -919.602330 Eh
Sum of electronic and thermal Energies -919.579421 Eh
Sum of electronic and thermal Enthalpies -919.578477 Eh
Sum of electronic and thermal Free Energies -919.657121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1499 2.6408 0.9270 3.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2074 -109.7723 -124.4027 0.6641 3.5365 -1.5845

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