GENERAL INFO

Title: 000090312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57459
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: -919.934895190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2029 0.7787 2.7590 3.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1371 -107.0506 -128.6906 -2.1386 -10.5724 0.9394

JOB |

Energies

Energy Value Units
SCF Done: -919.934900891 Eh
Zero-point correction 0.369932 Eh
Thermal correction to Energy 0.392942 Eh
Thermal correction to Enthalpy 0.393886 Eh
Thermal correction to Gibbs Free Energy 0.315368 Eh
Sum of electronic and zero-point Energies -919.564969 Eh
Sum of electronic and thermal Energies -919.541959 Eh
Sum of electronic and thermal Enthalpies -919.541015 Eh
Sum of electronic and thermal Free Energies -919.619533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1209 -1.0489 -2.7340 3.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3502 -106.5783 -129.2184 1.0908 9.8607 2.8619

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