GENERAL INFO

Title: 000270600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172729
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: -765.037788180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9026 0.5660 2.1295 2.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6570 -81.0636 -102.6862 3.4458 -0.8355 6.5410

JOB |

Energies

Energy Value Units
SCF Done: -765.037779971 Eh
Zero-point correction 0.287537 Eh
Thermal correction to Energy 0.305283 Eh
Thermal correction to Enthalpy 0.306227 Eh
Thermal correction to Gibbs Free Energy 0.241503 Eh
Sum of electronic and zero-point Energies -764.750243 Eh
Sum of electronic and thermal Energies -764.732497 Eh
Sum of electronic and thermal Enthalpies -764.731553 Eh
Sum of electronic and thermal Free Energies -764.796277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1314 -2.1694 -1.9370 2.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0127 -100.1433 -103.9240 -2.8828 -4.3461 1.8741

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