GENERAL INFO

Title: 000201642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 5
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: -1105.97756042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0295 -0.5004 -1.3675 1.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3861 -130.7206 -131.6487 6.3684 0.3519 -1.6643

JOB |

Energies

Energy Value Units
SCF Done: -1105.97750887 Eh
Zero-point correction 0.345204 Eh
Thermal correction to Energy 0.366019 Eh
Thermal correction to Enthalpy 0.366963 Eh
Thermal correction to Gibbs Free Energy 0.293714 Eh
Sum of electronic and zero-point Energies -1105.632305 Eh
Sum of electronic and thermal Energies -1105.611490 Eh
Sum of electronic and thermal Enthalpies -1105.610546 Eh
Sum of electronic and thermal Free Energies -1105.683795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0493 -0.0448 1.4553 1.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6793 -129.3386 -132.8156 -5.7682 -2.5097 -0.9800

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