GENERAL INFO

Title: 000049721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 O 1
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: -705.978503694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1119 -3.7835 -0.0027 3.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4809 -105.1921 -95.4549 -8.8100 -0.0069 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -705.978501920 Eh
Zero-point correction 0.270964 Eh
Thermal correction to Energy 0.286457 Eh
Thermal correction to Enthalpy 0.287401 Eh
Thermal correction to Gibbs Free Energy 0.228859 Eh
Sum of electronic and zero-point Energies -705.707538 Eh
Sum of electronic and thermal Energies -705.692045 Eh
Sum of electronic and thermal Enthalpies -705.691101 Eh
Sum of electronic and thermal Free Energies -705.749643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1675 -3.7666 -0.0001 3.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1729 -105.5780 -95.4548 8.5950 -0.0012 0.0031

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