GENERAL INFO

Title: 000299091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188353
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: -956.737742662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8408 -1.7882 -0.4039 7.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1525 -125.4030 -124.0234 10.9666 7.8915 -5.9366

JOB |

Energies

Energy Value Units
SCF Done: -956.737762876 Eh
Zero-point correction 0.355536 Eh
Thermal correction to Energy 0.376310 Eh
Thermal correction to Enthalpy 0.377254 Eh
Thermal correction to Gibbs Free Energy 0.305261 Eh
Sum of electronic and zero-point Energies -956.382227 Eh
Sum of electronic and thermal Energies -956.361453 Eh
Sum of electronic and thermal Enthalpies -956.360509 Eh
Sum of electronic and thermal Free Energies -956.432502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5093 0.7435 2.6881 7.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7600 -120.0239 -127.8516 4.8521 -7.4252 3.1083

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