GENERAL INFO

Title: 000269006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O3
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: -839.069301049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2770 -0.1152 -0.0676 4.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9230 -99.1626 -103.8585 -1.2033 -1.7561 2.2788

JOB |

Energies

Energy Value Units
SCF Done: -839.069288316 Eh
Zero-point correction 0.274785 Eh
Thermal correction to Energy 0.290999 Eh
Thermal correction to Enthalpy 0.291943 Eh
Thermal correction to Gibbs Free Energy 0.228077 Eh
Sum of electronic and zero-point Energies -838.794504 Eh
Sum of electronic and thermal Energies -838.778289 Eh
Sum of electronic and thermal Enthalpies -838.777345 Eh
Sum of electronic and thermal Free Energies -838.841211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2710 -0.2168 0.1366 4.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1037 -98.9176 -104.2730 -0.3957 -2.3685 2.0057

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