GENERAL INFO

Title: 000266643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165747
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: -765.090142044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0380 -3.4713 -0.0050 3.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9456 -98.2395 -104.6218 -0.0243 7.6253 -0.0222

JOB |

Energies

Energy Value Units
SCF Done: -765.090148291 Eh
Zero-point correction 0.290311 Eh
Thermal correction to Energy 0.305967 Eh
Thermal correction to Enthalpy 0.306911 Eh
Thermal correction to Gibbs Free Energy 0.247990 Eh
Sum of electronic and zero-point Energies -764.799837 Eh
Sum of electronic and thermal Energies -764.784181 Eh
Sum of electronic and thermal Enthalpies -764.783237 Eh
Sum of electronic and thermal Free Energies -764.842158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0365 -3.4714 0.0057 3.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6728 -98.3099 -104.8951 0.0167 7.0875 0.0159

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