GENERAL INFO

Title: 000282978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180596
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: -765.187451343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1488 5.2306 -0.0529 5.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5739 -103.7181 -104.2845 -4.8575 -3.4358 0.4442

JOB |

Energies

Energy Value Units
SCF Done: -765.187456439 Eh
Zero-point correction 0.289490 Eh
Thermal correction to Energy 0.307726 Eh
Thermal correction to Enthalpy 0.308670 Eh
Thermal correction to Gibbs Free Energy 0.240905 Eh
Sum of electronic and zero-point Energies -764.897966 Eh
Sum of electronic and thermal Energies -764.879731 Eh
Sum of electronic and thermal Enthalpies -764.878787 Eh
Sum of electronic and thermal Free Energies -764.946551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0531 5.2509 0.0285 5.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3556 -102.5018 -104.3367 4.0677 -3.1463 -0.4479

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