GENERAL INFO

Title: 000237982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144029
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: -954.498255729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1488 1.0866 -1.1748 2.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6411 -124.0943 -122.9662 -2.6825 8.7834 -1.3133

JOB |

Energies

Energy Value Units
SCF Done: -954.498248176 Eh
Zero-point correction 0.312014 Eh
Thermal correction to Energy 0.331820 Eh
Thermal correction to Enthalpy 0.332764 Eh
Thermal correction to Gibbs Free Energy 0.260611 Eh
Sum of electronic and zero-point Energies -954.186234 Eh
Sum of electronic and thermal Energies -954.166428 Eh
Sum of electronic and thermal Enthalpies -954.165484 Eh
Sum of electronic and thermal Free Energies -954.237638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0983 0.6773 1.5227 2.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8576 -122.4244 -124.3408 -9.9456 -2.7683 0.9182

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