GENERAL INFO

Title: 000045367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 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: -787.337938212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1186 -2.6676 -1.1753 2.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5709 -91.3802 -106.7616 0.6413 11.5409 -1.4594

JOB |

Energies

Energy Value Units
SCF Done: -787.337893619 Eh
Zero-point correction 0.319957 Eh
Thermal correction to Energy 0.340197 Eh
Thermal correction to Enthalpy 0.341141 Eh
Thermal correction to Gibbs Free Energy 0.269288 Eh
Sum of electronic and zero-point Energies -787.017937 Eh
Sum of electronic and thermal Energies -786.997697 Eh
Sum of electronic and thermal Enthalpies -786.996753 Eh
Sum of electronic and thermal Free Energies -787.068605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0946 2.6241 -1.2718 2.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6613 -91.2586 -106.4937 0.6548 -11.5542 1.6447

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