GENERAL INFO

Title: 000043227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -788.322371906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0812 -2.6635 0.8894 2.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6387 -109.3832 -110.1663 2.5343 -2.6446 1.4200

JOB |

Energies

Energy Value Units
SCF Done: -788.322325443 Eh
Zero-point correction 0.330616 Eh
Thermal correction to Energy 0.347576 Eh
Thermal correction to Enthalpy 0.348520 Eh
Thermal correction to Gibbs Free Energy 0.284157 Eh
Sum of electronic and zero-point Energies -787.991710 Eh
Sum of electronic and thermal Energies -787.974749 Eh
Sum of electronic and thermal Enthalpies -787.973805 Eh
Sum of electronic and thermal Free Energies -788.038168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1233 2.7875 -0.3302 2.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1572 -109.0193 -109.8000 -5.2203 1.3918 1.8863

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