GENERAL INFO

Title: 000271343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172128
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: -839.087003219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0075 3.9871 -0.0270 4.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1074 -99.7683 -108.2646 -21.9229 0.1467 -0.0104

JOB |

Energies

Energy Value Units
SCF Done: -839.087002941 Eh
Zero-point correction 0.269762 Eh
Thermal correction to Energy 0.287293 Eh
Thermal correction to Enthalpy 0.288237 Eh
Thermal correction to Gibbs Free Energy 0.222316 Eh
Sum of electronic and zero-point Energies -838.817241 Eh
Sum of electronic and thermal Energies -838.799710 Eh
Sum of electronic and thermal Enthalpies -838.798766 Eh
Sum of electronic and thermal Free Energies -838.864687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0383 -3.9637 0.0028 4.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0180 -99.9948 -108.2644 21.1976 -0.0082 0.0103

Report data Creative Commons License
This HTML file Creative Commons License