GENERAL INFO

Title: 000226141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O4
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: -953.401124512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7569 0.1491 0.2054 5.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3262 -120.8432 -117.8870 11.5875 1.5822 -0.2568

JOB |

Energies

Energy Value Units
SCF Done: -953.401152578 Eh
Zero-point correction 0.306096 Eh
Thermal correction to Energy 0.324879 Eh
Thermal correction to Enthalpy 0.325824 Eh
Thermal correction to Gibbs Free Energy 0.255463 Eh
Sum of electronic and zero-point Energies -953.095057 Eh
Sum of electronic and thermal Energies -953.076273 Eh
Sum of electronic and thermal Enthalpies -953.075329 Eh
Sum of electronic and thermal Free Energies -953.145690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7535 -0.2506 -0.1978 5.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4834 -120.5956 -117.9786 -10.9633 1.6996 0.5561

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