GENERAL INFO

Title: 000199297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118896
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: -856.318495718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4244 2.7657 -5.3130 6.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7027 -105.3020 -126.9513 16.0973 -16.3606 4.9575

JOB |

Energies

Energy Value Units
SCF Done: -856.318499706 Eh
Zero-point correction 0.281669 Eh
Thermal correction to Energy 0.300378 Eh
Thermal correction to Enthalpy 0.301322 Eh
Thermal correction to Gibbs Free Energy 0.232299 Eh
Sum of electronic and zero-point Energies -856.036831 Eh
Sum of electronic and thermal Energies -856.018122 Eh
Sum of electronic and thermal Enthalpies -856.017178 Eh
Sum of electronic and thermal Free Energies -856.086201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7225 -6.2207 0.3009 6.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2633 -117.1180 -106.7927 -27.4141 -2.0241 2.9592

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