GENERAL INFO

Title: 000149740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 2
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: -819.168521025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1948 1.8701 0.8093 3.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1828 -112.3931 -103.4707 -17.6492 12.2754 4.3841

JOB |

Energies

Energy Value Units
SCF Done: -819.168484192 Eh
Zero-point correction 0.284183 Eh
Thermal correction to Energy 0.301291 Eh
Thermal correction to Enthalpy 0.302236 Eh
Thermal correction to Gibbs Free Energy 0.238330 Eh
Sum of electronic and zero-point Energies -818.884302 Eh
Sum of electronic and thermal Energies -818.867193 Eh
Sum of electronic and thermal Enthalpies -818.866249 Eh
Sum of electronic and thermal Free Energies -818.930154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3138 -1.4229 1.1645 3.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7688 -114.5002 -100.9253 -21.0863 -2.8449 1.4662

Report data Creative Commons License
This HTML file Creative Commons License