GENERAL INFO

Title: 000294913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O4
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: -1008.84128779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7444 -1.9333 3.0937 7.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3415 -131.2883 -116.2565 -5.6215 14.6743 -2.8098

JOB |

Energies

Energy Value Units
SCF Done: -1008.84126677 Eh
Zero-point correction 0.322243 Eh
Thermal correction to Energy 0.342781 Eh
Thermal correction to Enthalpy 0.343725 Eh
Thermal correction to Gibbs Free Energy 0.269456 Eh
Sum of electronic and zero-point Energies -1008.519024 Eh
Sum of electronic and thermal Energies -1008.498486 Eh
Sum of electronic and thermal Enthalpies -1008.497541 Eh
Sum of electronic and thermal Free Energies -1008.571811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7741 2.1990 2.8404 7.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3171 -119.6720 -127.8482 10.8605 10.1729 6.7765

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