GENERAL INFO

Title: 000225512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134573
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: -955.657806420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1000 0.0965 -0.7361 3.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6660 -122.1178 -114.9784 -7.4671 -4.3033 5.8078

JOB |

Energies

Energy Value Units
SCF Done: -955.657833585 Eh
Zero-point correction 0.334791 Eh
Thermal correction to Energy 0.354472 Eh
Thermal correction to Enthalpy 0.355417 Eh
Thermal correction to Gibbs Free Energy 0.285978 Eh
Sum of electronic and zero-point Energies -955.323043 Eh
Sum of electronic and thermal Energies -955.303361 Eh
Sum of electronic and thermal Enthalpies -955.302417 Eh
Sum of electronic and thermal Free Energies -955.371856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9887 -0.9769 -0.5218 3.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2164 -118.0197 -125.4705 -3.9268 -3.0787 -2.2528

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