GENERAL INFO

Title: 000094230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 2
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: -818.090690005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0674 4.9835 -0.2660 4.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9588 -89.9441 -110.9065 -7.8621 -9.6295 10.9038

JOB |

Energies

Energy Value Units
SCF Done: -818.090635861 Eh
Zero-point correction 0.263804 Eh
Thermal correction to Energy 0.280733 Eh
Thermal correction to Enthalpy 0.281677 Eh
Thermal correction to Gibbs Free Energy 0.217636 Eh
Sum of electronic and zero-point Energies -817.826832 Eh
Sum of electronic and thermal Energies -817.809903 Eh
Sum of electronic and thermal Enthalpies -817.808958 Eh
Sum of electronic and thermal Free Energies -817.873000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2886 -4.8150 0.2642 4.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9135 -94.2512 -110.6590 7.8607 12.4617 7.9674

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