GENERAL INFO

Title: 000226287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146785
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: -878.369283308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3142 -7.3056 -0.3971 7.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6783 -108.2426 -120.3383 5.6085 -8.3987 7.3620

JOB |

Energies

Energy Value Units
SCF Done: -878.369231459 Eh
Zero-point correction 0.300683 Eh
Thermal correction to Energy 0.319455 Eh
Thermal correction to Enthalpy 0.320399 Eh
Thermal correction to Gibbs Free Energy 0.253393 Eh
Sum of electronic and zero-point Energies -878.068548 Eh
Sum of electronic and thermal Energies -878.049776 Eh
Sum of electronic and thermal Enthalpies -878.048832 Eh
Sum of electronic and thermal Free Energies -878.115839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4550 -7.2428 0.8276 7.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8622 -109.3325 -119.6477 -6.6447 -7.8202 -7.4521

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