GENERAL INFO

Title: 000270306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O3
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: -955.656680420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1693 -0.1763 -0.5549 1.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5982 -117.9538 -123.3125 10.8249 3.7188 11.9669

JOB |

Energies

Energy Value Units
SCF Done: -955.656664512 Eh
Zero-point correction 0.336037 Eh
Thermal correction to Energy 0.356174 Eh
Thermal correction to Enthalpy 0.357119 Eh
Thermal correction to Gibbs Free Energy 0.284995 Eh
Sum of electronic and zero-point Energies -955.320627 Eh
Sum of electronic and thermal Energies -955.300490 Eh
Sum of electronic and thermal Enthalpies -955.299546 Eh
Sum of electronic and thermal Free Energies -955.371670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1723 0.1148 0.5641 1.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2893 -116.2604 -123.8727 -9.2299 -2.9375 11.9250

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