GENERAL INFO

Title: 000231274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O2
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: -842.461193170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3543 -0.2835 -0.1535 2.3762

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5071 -122.2442 -115.6490 -1.8668 -6.6738 -0.8600

JOB |

Energies

Energy Value Units
SCF Done: -842.461174793 Eh
Zero-point correction 0.323637 Eh
Thermal correction to Energy 0.342899 Eh
Thermal correction to Enthalpy 0.343843 Eh
Thermal correction to Gibbs Free Energy 0.274592 Eh
Sum of electronic and zero-point Energies -842.137538 Eh
Sum of electronic and thermal Energies -842.118276 Eh
Sum of electronic and thermal Enthalpies -842.117332 Eh
Sum of electronic and thermal Free Energies -842.186583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3552 0.3031 0.0898 2.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2769 -122.2737 -115.8378 2.4996 6.0815 -0.5249

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