GENERAL INFO

Title: 000259325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192581
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: -918.816995976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7594 1.1311 4.2589 5.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5612 -107.4768 -120.2506 -5.8550 -2.8266 2.9556

JOB |

Energies

Energy Value Units
SCF Done: -918.816984357 Eh
Zero-point correction 0.349758 Eh
Thermal correction to Energy 0.371354 Eh
Thermal correction to Enthalpy 0.372298 Eh
Thermal correction to Gibbs Free Energy 0.293187 Eh
Sum of electronic and zero-point Energies -918.467226 Eh
Sum of electronic and thermal Energies -918.445630 Eh
Sum of electronic and thermal Enthalpies -918.444686 Eh
Sum of electronic and thermal Free Energies -918.523797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6437 -0.3889 4.4606 5.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6592 -111.4843 -118.0830 -6.5264 -4.3518 5.2734

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