GENERAL INFO

Title: 000294888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O2
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: -765.186209688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3619 2.2191 -0.8472 4.1163

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1345 -102.3756 -100.8432 -7.7148 -7.3828 -5.2876

JOB |

Energies

Energy Value Units
SCF Done: -765.186209549 Eh
Zero-point correction 0.291050 Eh
Thermal correction to Energy 0.308355 Eh
Thermal correction to Enthalpy 0.309300 Eh
Thermal correction to Gibbs Free Energy 0.243677 Eh
Sum of electronic and zero-point Energies -764.895160 Eh
Sum of electronic and thermal Energies -764.877854 Eh
Sum of electronic and thermal Enthalpies -764.876910 Eh
Sum of electronic and thermal Free Energies -764.942532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0858 2.6985 -0.3781 4.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9332 -102.0150 -103.0391 -5.4996 -8.0798 -6.3528

Report data Creative Commons License
This HTML file Creative Commons License