GENERAL INFO

Title: 000144746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -879.560394846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2368 -0.4500 -3.8717 3.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9049 -116.7545 -109.4048 -12.0282 2.3617 -7.7330

JOB |

Energies

Energy Value Units
SCF Done: -879.560296781 Eh
Zero-point correction 0.321739 Eh
Thermal correction to Energy 0.342107 Eh
Thermal correction to Enthalpy 0.343051 Eh
Thermal correction to Gibbs Free Energy 0.269556 Eh
Sum of electronic and zero-point Energies -879.238557 Eh
Sum of electronic and thermal Energies -879.218190 Eh
Sum of electronic and thermal Enthalpies -879.217246 Eh
Sum of electronic and thermal Free Energies -879.290740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5116 0.4649 3.8434 3.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5706 -111.9170 -114.1894 11.5278 -1.4660 9.1147

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