GENERAL INFO

Title: 000056473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -918.788891728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0284 5.7685 -4.9200 8.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7663 -117.9751 -124.2430 0.4093 -14.4205 3.2415

JOB |

Energies

Energy Value Units
SCF Done: -918.788926246 Eh
Zero-point correction 0.346963 Eh
Thermal correction to Energy 0.369437 Eh
Thermal correction to Enthalpy 0.370381 Eh
Thermal correction to Gibbs Free Energy 0.292554 Eh
Sum of electronic and zero-point Energies -918.441963 Eh
Sum of electronic and thermal Energies -918.419489 Eh
Sum of electronic and thermal Enthalpies -918.418545 Eh
Sum of electronic and thermal Free Energies -918.496372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8879 -6.4406 -4.1032 8.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6358 -120.4706 -123.2754 2.4188 14.8307 -5.0774

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