GENERAL INFO

Title: 000239054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145024
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: -918.739545978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5235 2.7351 5.5589 6.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9041 -111.0019 -125.4732 -0.2637 -12.1626 2.9863

JOB |

Energies

Energy Value Units
SCF Done: -918.739575921 Eh
Zero-point correction 0.347867 Eh
Thermal correction to Energy 0.369718 Eh
Thermal correction to Enthalpy 0.370662 Eh
Thermal correction to Gibbs Free Energy 0.295711 Eh
Sum of electronic and zero-point Energies -918.391709 Eh
Sum of electronic and thermal Energies -918.369858 Eh
Sum of electronic and thermal Enthalpies -918.368913 Eh
Sum of electronic and thermal Free Energies -918.443865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7563 3.1539 -5.3041 6.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8476 -110.7199 -127.7862 1.0951 -10.7027 -1.6177

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