GENERAL INFO

Title: 000128614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -955.573644990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2339 -0.0167 -0.3119 3.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8866 -108.1308 -125.0716 -0.0109 7.1275 -3.2920

JOB |

Energies

Energy Value Units
SCF Done: -955.573655475 Eh
Zero-point correction 0.332380 Eh
Thermal correction to Energy 0.353150 Eh
Thermal correction to Enthalpy 0.354094 Eh
Thermal correction to Gibbs Free Energy 0.280467 Eh
Sum of electronic and zero-point Energies -955.241275 Eh
Sum of electronic and thermal Energies -955.220506 Eh
Sum of electronic and thermal Enthalpies -955.219562 Eh
Sum of electronic and thermal Free Energies -955.293189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2369 -0.1751 -0.2190 3.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8833 -107.9878 -125.6762 1.4230 -7.6884 3.1846

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