GENERAL INFO

Title: 000280452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O3
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: -879.577762341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1919 -1.8071 -4.5089 5.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2287 -95.7350 -109.6315 -2.8391 8.3079 2.8524

JOB |

Energies

Energy Value Units
SCF Done: -879.577768023 Eh
Zero-point correction 0.324002 Eh
Thermal correction to Energy 0.343957 Eh
Thermal correction to Enthalpy 0.344901 Eh
Thermal correction to Gibbs Free Energy 0.269714 Eh
Sum of electronic and zero-point Energies -879.253767 Eh
Sum of electronic and thermal Energies -879.233811 Eh
Sum of electronic and thermal Enthalpies -879.232867 Eh
Sum of electronic and thermal Free Energies -879.308054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7169 2.6133 -4.2039 5.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1350 -95.4398 -111.2658 4.2534 -8.2500 0.7941

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