GENERAL INFO

Title: 000262532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO2
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: -787.181585331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2157 -0.3935 -0.2727 1.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6969 -104.8443 -107.7867 -7.0847 -5.0062 4.3957

JOB |

Energies

Energy Value Units
SCF Done: -787.181558244 Eh
Zero-point correction 0.307860 Eh
Thermal correction to Energy 0.326068 Eh
Thermal correction to Enthalpy 0.327013 Eh
Thermal correction to Gibbs Free Energy 0.257355 Eh
Sum of electronic and zero-point Energies -786.873698 Eh
Sum of electronic and thermal Energies -786.855490 Eh
Sum of electronic and thermal Enthalpies -786.854546 Eh
Sum of electronic and thermal Free Energies -786.924204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2303 -0.4387 -0.0494 1.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9742 -101.1382 -110.9360 9.2064 0.1096 0.3322

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