GENERAL INFO

Title: 000050751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32706
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: -919.972894083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7015 2.8873 1.5538 4.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1197 -114.2453 -123.1961 -1.6284 -1.8243 1.7539

JOB |

Energies

Energy Value Units
SCF Done: -919.972845069 Eh
Zero-point correction 0.370876 Eh
Thermal correction to Energy 0.392893 Eh
Thermal correction to Enthalpy 0.393837 Eh
Thermal correction to Gibbs Free Energy 0.318108 Eh
Sum of electronic and zero-point Energies -919.601969 Eh
Sum of electronic and thermal Energies -919.579952 Eh
Sum of electronic and thermal Enthalpies -919.579008 Eh
Sum of electronic and thermal Free Energies -919.654737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7317 -3.0122 -1.2301 4.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5719 -114.4352 -123.6675 1.6736 2.6198 0.4824

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