GENERAL INFO

Title: 000256865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162244
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: -765.149510680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8275 3.4734 -0.3142 3.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7825 -103.8820 -103.9531 6.9556 -3.5051 -1.7150

JOB |

Energies

Energy Value Units
SCF Done: -765.149482487 Eh
Zero-point correction 0.292959 Eh
Thermal correction to Energy 0.308314 Eh
Thermal correction to Enthalpy 0.309259 Eh
Thermal correction to Gibbs Free Energy 0.249304 Eh
Sum of electronic and zero-point Energies -764.856524 Eh
Sum of electronic and thermal Energies -764.841168 Eh
Sum of electronic and thermal Enthalpies -764.840224 Eh
Sum of electronic and thermal Free Energies -764.900179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8580 -3.4800 -0.0405 3.5844

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8086 -103.8600 -104.1828 6.6595 3.2174 1.9806

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