GENERAL INFO

Title: 000226413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O3
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: -956.796640042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7753 -0.0673 0.0130 2.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7227 -131.6178 -129.1916 26.7708 -0.6543 -2.1768

JOB |

Energies

Energy Value Units
SCF Done: -956.796574415 Eh
Zero-point correction 0.353170 Eh
Thermal correction to Energy 0.375342 Eh
Thermal correction to Enthalpy 0.376286 Eh
Thermal correction to Gibbs Free Energy 0.302969 Eh
Sum of electronic and zero-point Energies -956.443404 Eh
Sum of electronic and thermal Energies -956.421232 Eh
Sum of electronic and thermal Enthalpies -956.420288 Eh
Sum of electronic and thermal Free Energies -956.493605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7682 0.2073 -0.0242 2.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9999 -134.3912 -129.0837 -25.8744 1.4414 -1.9432

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