GENERAL INFO

Title: 000250649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N3O4
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: -1011.19157165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7677 -3.4766 0.1276 5.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5711 -130.5412 -126.1658 8.5329 -6.0115 -4.4647

JOB |

Energies

Energy Value Units
SCF Done: -1011.19157828 Eh
Zero-point correction 0.363251 Eh
Thermal correction to Energy 0.386274 Eh
Thermal correction to Enthalpy 0.387218 Eh
Thermal correction to Gibbs Free Energy 0.308384 Eh
Sum of electronic and zero-point Energies -1010.828328 Eh
Sum of electronic and thermal Energies -1010.805304 Eh
Sum of electronic and thermal Enthalpies -1010.804360 Eh
Sum of electronic and thermal Free Energies -1010.883194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0781 -3.0072 -0.0510 5.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3384 -129.3488 -125.9108 -12.1505 -6.0372 5.2928

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