GENERAL INFO

Title: 000285354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO2
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: -788.312624867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3543 1.5902 1.8730 2.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5999 -102.4698 -110.9083 0.6904 1.8773 -2.2204

JOB |

Energies

Energy Value Units
SCF Done: -788.312670740 Eh
Zero-point correction 0.326367 Eh
Thermal correction to Energy 0.345815 Eh
Thermal correction to Enthalpy 0.346759 Eh
Thermal correction to Gibbs Free Energy 0.280136 Eh
Sum of electronic and zero-point Energies -787.986304 Eh
Sum of electronic and thermal Energies -787.966856 Eh
Sum of electronic and thermal Enthalpies -787.965912 Eh
Sum of electronic and thermal Free Energies -788.032534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4385 -1.7801 1.6739 2.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5036 -102.7782 -110.4701 0.6835 -0.8158 2.9821

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