GENERAL INFO

Title: 000295355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O3
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: -918.834467931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2360 -5.5163 -2.3771 6.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9310 -123.2126 -119.4861 -5.2665 -3.2118 3.1426

JOB |

Energies

Energy Value Units
SCF Done: -918.834466574 Eh
Zero-point correction 0.349639 Eh
Thermal correction to Energy 0.370733 Eh
Thermal correction to Enthalpy 0.371677 Eh
Thermal correction to Gibbs Free Energy 0.297241 Eh
Sum of electronic and zero-point Energies -918.484827 Eh
Sum of electronic and thermal Energies -918.463734 Eh
Sum of electronic and thermal Enthalpies -918.462790 Eh
Sum of electronic and thermal Free Energies -918.537225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1632 -5.4124 -2.6935 6.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9474 -123.9341 -119.4304 -5.1164 -4.0533 2.5839

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