GENERAL INFO

Title: 000153494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98203
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: -1105.96189588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4794 2.9988 -5.9291 8.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3546 -120.3951 -140.5705 -0.7390 4.2070 4.5056

JOB |

Energies

Energy Value Units
SCF Done: -1105.96191558 Eh
Zero-point correction 0.342591 Eh
Thermal correction to Energy 0.365286 Eh
Thermal correction to Enthalpy 0.366230 Eh
Thermal correction to Gibbs Free Energy 0.289443 Eh
Sum of electronic and zero-point Energies -1105.619324 Eh
Sum of electronic and thermal Energies -1105.596630 Eh
Sum of electronic and thermal Enthalpies -1105.595686 Eh
Sum of electronic and thermal Free Energies -1105.672472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4931 3.1043 -5.8640 8.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0657 -120.7706 -140.9834 -0.8677 4.2662 5.2260

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