GENERAL INFO

Title: 000116284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -766.667162171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 2.0659 0.3527 2.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3094 -78.9976 -99.0831 0.4200 -5.3135 3.4796

JOB |

Energies

Energy Value Units
SCF Done: -766.667124737 Eh
Zero-point correction 0.328526 Eh
Thermal correction to Energy 0.345220 Eh
Thermal correction to Enthalpy 0.346164 Eh
Thermal correction to Gibbs Free Energy 0.281610 Eh
Sum of electronic and zero-point Energies -766.338599 Eh
Sum of electronic and thermal Energies -766.321905 Eh
Sum of electronic and thermal Enthalpies -766.320961 Eh
Sum of electronic and thermal Free Energies -766.385514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0232 -2.1542 -0.0351 2.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3644 -78.3657 -99.6079 0.0002 5.6345 -0.0802

Report data Creative Commons License
This HTML file Creative Commons License