GENERAL INFO

Title: 000041581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27290
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: -918.778916527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4062 -1.8800 -1.0370 2.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5142 -120.6019 -122.5760 3.5439 2.3075 -0.9046

JOB |

Energies

Energy Value Units
SCF Done: -918.778879944 Eh
Zero-point correction 0.352622 Eh
Thermal correction to Energy 0.371717 Eh
Thermal correction to Enthalpy 0.372661 Eh
Thermal correction to Gibbs Free Energy 0.303551 Eh
Sum of electronic and zero-point Energies -918.426258 Eh
Sum of electronic and thermal Energies -918.407163 Eh
Sum of electronic and thermal Enthalpies -918.406219 Eh
Sum of electronic and thermal Free Energies -918.475329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3992 -2.0305 0.7017 2.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3872 -120.9196 -122.2513 -3.5852 1.2640 1.2314

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