GENERAL INFO

Title: 000053055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -856.277215977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0123 -2.3790 -1.5719 3.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7558 -101.9850 -110.2689 -0.4513 -4.5203 -10.5113

JOB |

Energies

Energy Value Units
SCF Done: -856.277220161 Eh
Zero-point correction 0.281428 Eh
Thermal correction to Energy 0.300030 Eh
Thermal correction to Enthalpy 0.300974 Eh
Thermal correction to Gibbs Free Energy 0.229953 Eh
Sum of electronic and zero-point Energies -855.995793 Eh
Sum of electronic and thermal Energies -855.977190 Eh
Sum of electronic and thermal Enthalpies -855.976246 Eh
Sum of electronic and thermal Free Energies -856.047267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8351 2.0441 1.2693 3.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7444 -106.1764 -107.9081 1.6889 8.3326 -8.8999

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