GENERAL INFO

Title: 000159470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -707.229499652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0206 -2.4851 -3.9905 10.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2738 -96.4794 -98.7848 3.1534 16.8851 -0.2993

JOB |

Energies

Energy Value Units
SCF Done: -707.229453897 Eh
Zero-point correction 0.296055 Eh
Thermal correction to Energy 0.313481 Eh
Thermal correction to Enthalpy 0.314425 Eh
Thermal correction to Gibbs Free Energy 0.248059 Eh
Sum of electronic and zero-point Energies -706.933399 Eh
Sum of electronic and thermal Energies -706.915973 Eh
Sum of electronic and thermal Enthalpies -706.915029 Eh
Sum of electronic and thermal Free Energies -706.981395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5553 -2.0147 2.8487 10.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6115 -93.1084 -99.0019 -5.3029 14.7638 -2.0212

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