GENERAL INFO

Title: 000224380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO2
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: -789.524616682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9776 1.6696 -0.9518 2.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9832 -114.7850 -108.3057 -0.0740 -3.1210 8.4743

JOB |

Energies

Energy Value Units
SCF Done: -789.524558773 Eh
Zero-point correction 0.353850 Eh
Thermal correction to Energy 0.372049 Eh
Thermal correction to Enthalpy 0.372993 Eh
Thermal correction to Gibbs Free Energy 0.305586 Eh
Sum of electronic and zero-point Energies -789.170709 Eh
Sum of electronic and thermal Energies -789.152509 Eh
Sum of electronic and thermal Enthalpies -789.151565 Eh
Sum of electronic and thermal Free Energies -789.218972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8581 -1.9441 0.3649 2.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0050 -119.1304 -103.7882 0.0097 2.6348 4.6074

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