GENERAL INFO

Title: 000293092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O4
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: -914.255989138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4818 2.8631 0.2749 3.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6739 -107.1749 -113.3959 1.1180 -0.0838 -2.4117

JOB |

Energies

Energy Value Units
SCF Done: -914.255957995 Eh
Zero-point correction 0.275128 Eh
Thermal correction to Energy 0.294316 Eh
Thermal correction to Enthalpy 0.295260 Eh
Thermal correction to Gibbs Free Energy 0.223596 Eh
Sum of electronic and zero-point Energies -913.980830 Eh
Sum of electronic and thermal Energies -913.961642 Eh
Sum of electronic and thermal Enthalpies -913.960698 Eh
Sum of electronic and thermal Free Energies -914.032362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5826 2.7195 0.7543 3.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6007 -106.8610 -114.0315 0.7875 0.5472 -1.3536

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