GENERAL INFO

Title: 000240514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O3
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: -878.363033672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0187 -0.3070 0.7803 1.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5171 -105.0643 -113.7898 9.6902 4.8204 -1.8656

JOB |

Energies

Energy Value Units
SCF Done: -878.362999981 Eh
Zero-point correction 0.300241 Eh
Thermal correction to Energy 0.319461 Eh
Thermal correction to Enthalpy 0.320405 Eh
Thermal correction to Gibbs Free Energy 0.250507 Eh
Sum of electronic and zero-point Energies -878.062759 Eh
Sum of electronic and thermal Energies -878.043539 Eh
Sum of electronic and thermal Enthalpies -878.042595 Eh
Sum of electronic and thermal Free Energies -878.112493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8662 0.6479 -0.7553 1.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5667 -113.1451 -114.0044 -10.6826 -3.2710 -3.9040

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