GENERAL INFO

Title: 000033925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21590
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: -1105.93684089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2243 -0.8351 1.5958 1.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4651 -120.1551 -137.4402 -3.8844 2.4984 4.6395

JOB |

Energies

Energy Value Units
SCF Done: -1105.93690368 Eh
Zero-point correction 0.341301 Eh
Thermal correction to Energy 0.364594 Eh
Thermal correction to Enthalpy 0.365538 Eh
Thermal correction to Gibbs Free Energy 0.285968 Eh
Sum of electronic and zero-point Energies -1105.595602 Eh
Sum of electronic and thermal Energies -1105.572310 Eh
Sum of electronic and thermal Enthalpies -1105.571365 Eh
Sum of electronic and thermal Free Energies -1105.650936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0176 0.9643 -1.5375 1.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8013 -122.6189 -136.7895 4.4072 -1.0103 6.2500

Report data Creative Commons License
This HTML file Creative Commons License