GENERAL INFO

Title: 000183824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 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: -894.281751351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8193 -2.7283 3.9294 8.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8611 -106.3513 -117.2114 -20.6669 2.2623 -4.7930

JOB |

Energies

Energy Value Units
SCF Done: -894.281766848 Eh
Zero-point correction 0.284879 Eh
Thermal correction to Energy 0.303859 Eh
Thermal correction to Enthalpy 0.304803 Eh
Thermal correction to Gibbs Free Energy 0.235300 Eh
Sum of electronic and zero-point Energies -893.996888 Eh
Sum of electronic and thermal Energies -893.977908 Eh
Sum of electronic and thermal Enthalpies -893.976964 Eh
Sum of electronic and thermal Free Energies -894.046466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1167 4.9145 -2.7962 8.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6259 -111.9579 -118.2202 21.7654 6.2235 -1.3377

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