GENERAL INFO

Title: 000175791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106967
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: -707.190104268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1303 -3.4931 1.1342 3.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4927 -99.1368 -96.3920 13.1354 -7.3463 1.2519

JOB |

Energies

Energy Value Units
SCF Done: -707.190113232 Eh
Zero-point correction 0.295862 Eh
Thermal correction to Energy 0.313616 Eh
Thermal correction to Enthalpy 0.314560 Eh
Thermal correction to Gibbs Free Energy 0.247365 Eh
Sum of electronic and zero-point Energies -706.894251 Eh
Sum of electronic and thermal Energies -706.876497 Eh
Sum of electronic and thermal Enthalpies -706.875553 Eh
Sum of electronic and thermal Free Energies -706.942748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0516 3.0000 2.1585 3.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9340 -99.1128 -97.8292 -13.4274 -6.1911 -2.4809

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