GENERAL INFO

Title: 000210111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122548
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: -706.036334111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0130 -3.3526 0.2768 3.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5133 -98.1729 -87.3297 -18.2077 0.6973 -1.8770

JOB |

Energies

Energy Value Units
SCF Done: -706.036252000 Eh
Zero-point correction 0.277230 Eh
Thermal correction to Energy 0.292515 Eh
Thermal correction to Enthalpy 0.293459 Eh
Thermal correction to Gibbs Free Energy 0.233801 Eh
Sum of electronic and zero-point Energies -705.759022 Eh
Sum of electronic and thermal Energies -705.743737 Eh
Sum of electronic and thermal Enthalpies -705.742793 Eh
Sum of electronic and thermal Free Energies -705.802451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0281 0.5247 3.3178 3.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4537 -87.8196 -96.1687 4.2804 17.4041 -0.3834

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