GENERAL INFO

Title: 000217788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O3
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: -916.409541055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3236 1.0555 2.7704 3.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9084 -124.4782 -118.9543 5.3704 1.3355 -0.5672

JOB |

Energies

Energy Value Units
SCF Done: -916.409633112 Eh
Zero-point correction 0.310582 Eh
Thermal correction to Energy 0.327960 Eh
Thermal correction to Enthalpy 0.328904 Eh
Thermal correction to Gibbs Free Energy 0.263831 Eh
Sum of electronic and zero-point Energies -916.099051 Eh
Sum of electronic and thermal Energies -916.081673 Eh
Sum of electronic and thermal Enthalpies -916.080729 Eh
Sum of electronic and thermal Free Energies -916.145802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3416 -1.2376 2.6774 3.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1425 -124.1473 -119.1154 6.0336 -1.3478 0.1048

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