GENERAL INFO

Title: 000048402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30420
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: -918.830347510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4892 0.1263 0.0864 2.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5851 -125.8317 -122.5579 1.0370 -5.2917 0.3306

JOB |

Energies

Energy Value Units
SCF Done: -918.830360383 Eh
Zero-point correction 0.351888 Eh
Thermal correction to Energy 0.372236 Eh
Thermal correction to Enthalpy 0.373180 Eh
Thermal correction to Gibbs Free Energy 0.300694 Eh
Sum of electronic and zero-point Energies -918.478472 Eh
Sum of electronic and thermal Energies -918.458125 Eh
Sum of electronic and thermal Enthalpies -918.457181 Eh
Sum of electronic and thermal Free Energies -918.529666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4774 0.2826 0.0461 2.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9394 -125.6921 -122.4453 0.9594 -5.3411 0.1333

Report data Creative Commons License
This HTML file Creative Commons License