GENERAL INFO

Title: 000211751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O3
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: -954.393557461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0634 -1.7833 1.5942 2.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9048 -121.5619 -115.6611 0.7544 -4.1712 -6.8883

JOB |

Energies

Energy Value Units
SCF Done: -954.393565150 Eh
Zero-point correction 0.309107 Eh
Thermal correction to Energy 0.330368 Eh
Thermal correction to Enthalpy 0.331312 Eh
Thermal correction to Gibbs Free Energy 0.257524 Eh
Sum of electronic and zero-point Energies -954.084459 Eh
Sum of electronic and thermal Energies -954.063197 Eh
Sum of electronic and thermal Enthalpies -954.062253 Eh
Sum of electronic and thermal Free Energies -954.136042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0975 -2.1793 0.9827 2.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0860 -117.2138 -120.2140 1.2766 -4.9468 -6.8535

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