GENERAL INFO

Title: 000277645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173314
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: -787.191176351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0141 0.5121 -2.0327 2.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5459 -108.6580 -104.1180 1.2658 4.0424 -2.6626

JOB |

Energies

Energy Value Units
SCF Done: -787.191195718 Eh
Zero-point correction 0.312445 Eh
Thermal correction to Energy 0.328191 Eh
Thermal correction to Enthalpy 0.329135 Eh
Thermal correction to Gibbs Free Energy 0.267518 Eh
Sum of electronic and zero-point Energies -786.878751 Eh
Sum of electronic and thermal Energies -786.863005 Eh
Sum of electronic and thermal Enthalpies -786.862061 Eh
Sum of electronic and thermal Free Energies -786.923677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0382 0.1736 -2.0770 2.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0139 -109.6880 -102.8288 2.9848 -3.7208 0.5226

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