GENERAL INFO

Title: 000221574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO2
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: -790.641146387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6052 -0.8249 -2.4400 2.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0090 -93.7394 -113.2984 -4.6781 1.0031 4.4281

JOB |

Energies

Energy Value Units
SCF Done: -790.641210933 Eh
Zero-point correction 0.367426 Eh
Thermal correction to Energy 0.390396 Eh
Thermal correction to Enthalpy 0.391340 Eh
Thermal correction to Gibbs Free Energy 0.311853 Eh
Sum of electronic and zero-point Energies -790.273785 Eh
Sum of electronic and thermal Energies -790.250815 Eh
Sum of electronic and thermal Enthalpies -790.249871 Eh
Sum of electronic and thermal Free Energies -790.329358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2958 -1.0089 -2.4284 2.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2335 -101.3129 -114.0949 -3.6328 -0.5892 3.6294

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