GENERAL INFO

Title: 000142255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 3
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: -839.117275687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7731 -2.1392 -0.4227 2.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7844 -102.3287 -110.8125 -0.9003 -2.3523 5.3534

JOB |

Energies

Energy Value Units
SCF Done: -839.117287793 Eh
Zero-point correction 0.273283 Eh
Thermal correction to Energy 0.290578 Eh
Thermal correction to Enthalpy 0.291523 Eh
Thermal correction to Gibbs Free Energy 0.226016 Eh
Sum of electronic and zero-point Energies -838.844005 Eh
Sum of electronic and thermal Energies -838.826709 Eh
Sum of electronic and thermal Enthalpies -838.825765 Eh
Sum of electronic and thermal Free Energies -838.891271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5973 2.0784 1.0115 2.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8061 -105.1859 -107.2194 1.1546 2.6379 7.2335

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