GENERAL INFO

Title: 000239750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153704
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: -955.616423993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0045 1.1820 0.0020 1.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4447 -106.8333 -125.4832 0.0004 -11.5880 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -955.616419649 Eh
Zero-point correction 0.334632 Eh
Thermal correction to Energy 0.354904 Eh
Thermal correction to Enthalpy 0.355848 Eh
Thermal correction to Gibbs Free Energy 0.283821 Eh
Sum of electronic and zero-point Energies -955.281787 Eh
Sum of electronic and thermal Energies -955.261515 Eh
Sum of electronic and thermal Enthalpies -955.260571 Eh
Sum of electronic and thermal Free Energies -955.332599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 1.1820 0.0015 1.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6202 -107.1462 -125.3082 -0.0116 -11.4962 -0.0062

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