GENERAL INFO

Title: 000203084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -781.128755836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4336 -1.9439 1.6477 4.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7726 -109.0897 -101.0883 -15.1517 -13.3355 1.3780

JOB |

Energies

Energy Value Units
SCF Done: -781.128716641 Eh
Zero-point correction 0.279086 Eh
Thermal correction to Energy 0.295068 Eh
Thermal correction to Enthalpy 0.296012 Eh
Thermal correction to Gibbs Free Energy 0.233764 Eh
Sum of electronic and zero-point Energies -780.849630 Eh
Sum of electronic and thermal Energies -780.833649 Eh
Sum of electronic and thermal Enthalpies -780.832705 Eh
Sum of electronic and thermal Free Energies -780.894952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4798 -0.8862 -2.3207 4.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1421 -108.9163 -103.6672 17.8408 -6.6258 -3.5853

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