GENERAL INFO

Title: 000200268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -745.228112750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6946 -1.0866 0.0915 1.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9894 -93.2919 -103.7200 6.5275 -1.2782 -0.0253

JOB |

Energies

Energy Value Units
SCF Done: -745.228094088 Eh
Zero-point correction 0.301627 Eh
Thermal correction to Energy 0.318329 Eh
Thermal correction to Enthalpy 0.319273 Eh
Thermal correction to Gibbs Free Energy 0.255594 Eh
Sum of electronic and zero-point Energies -744.926468 Eh
Sum of electronic and thermal Energies -744.909766 Eh
Sum of electronic and thermal Enthalpies -744.908821 Eh
Sum of electronic and thermal Free Energies -744.972500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6674 1.1059 0.0576 1.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0089 -93.7210 -103.6823 6.5494 1.4305 -0.1659

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