GENERAL INFO

Title: 000049298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 3
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: -802.269400256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2564 0.9219 0.2389 1.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9777 -111.4429 -110.4081 1.0381 1.9140 -1.0391

JOB |

Energies

Energy Value Units
SCF Done: -802.269353134 Eh
Zero-point correction 0.286983 Eh
Thermal correction to Energy 0.305587 Eh
Thermal correction to Enthalpy 0.306531 Eh
Thermal correction to Gibbs Free Energy 0.238855 Eh
Sum of electronic and zero-point Energies -801.982370 Eh
Sum of electronic and thermal Energies -801.963766 Eh
Sum of electronic and thermal Enthalpies -801.962822 Eh
Sum of electronic and thermal Free Energies -802.030498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3526 -0.8001 0.1155 1.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7115 -111.1960 -109.6667 -3.2667 -2.4718 -0.1011

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