GENERAL INFO

Title: 000099804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 O 3
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: -956.811609901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7772 0.4371 0.9230 2.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2830 -135.1785 -122.0225 -18.3635 -2.5513 2.7288

JOB |

Energies

Energy Value Units
SCF Done: -956.811563619 Eh
Zero-point correction 0.361086 Eh
Thermal correction to Energy 0.379397 Eh
Thermal correction to Enthalpy 0.380341 Eh
Thermal correction to Gibbs Free Energy 0.313049 Eh
Sum of electronic and zero-point Energies -956.450478 Eh
Sum of electronic and thermal Energies -956.432167 Eh
Sum of electronic and thermal Enthalpies -956.431223 Eh
Sum of electronic and thermal Free Energies -956.498515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7881 0.3866 0.9117 2.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7215 -134.9931 -121.8601 -18.3162 -2.8979 2.5294

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