GENERAL INFO

Title: 000099760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63248
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: -706.046470551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9483 -4.6975 -0.7805 4.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1596 -96.2116 -94.6917 -4.3775 1.2338 6.5326

JOB |

Energies

Energy Value Units
SCF Done: -706.046437491 Eh
Zero-point correction 0.277471 Eh
Thermal correction to Energy 0.292205 Eh
Thermal correction to Enthalpy 0.293149 Eh
Thermal correction to Gibbs Free Energy 0.233991 Eh
Sum of electronic and zero-point Energies -705.768967 Eh
Sum of electronic and thermal Energies -705.754233 Eh
Sum of electronic and thermal Enthalpies -705.753289 Eh
Sum of electronic and thermal Free Energies -705.812447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8710 -3.6021 -3.1367 4.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3295 -89.2538 -102.5429 2.6685 4.1540 0.0509

Report data Creative Commons License
This HTML file Creative Commons License