GENERAL INFO

Title: 000240777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148406
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: -839.120883452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1216 5.9244 -0.9951 9.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6415 -100.3742 -103.6351 -5.5635 20.7212 -5.9321

JOB |

Energies

Energy Value Units
SCF Done: -839.120877715 Eh
Zero-point correction 0.273929 Eh
Thermal correction to Energy 0.291084 Eh
Thermal correction to Enthalpy 0.292028 Eh
Thermal correction to Gibbs Free Energy 0.226186 Eh
Sum of electronic and zero-point Energies -838.846949 Eh
Sum of electronic and thermal Energies -838.829794 Eh
Sum of electronic and thermal Enthalpies -838.828850 Eh
Sum of electronic and thermal Free Energies -838.894692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2189 5.8358 0.7982 9.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6591 -100.8380 -104.1694 5.8788 20.7985 5.5032

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