GENERAL INFO

Title: 000279341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO6
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: -1124.61981193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0948 -2.3672 0.9691 4.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5321 -146.8695 -140.1755 4.9621 5.3901 3.0759

JOB |

Energies

Energy Value Units
SCF Done: -1124.61972436 Eh
Zero-point correction 0.308540 Eh
Thermal correction to Energy 0.329227 Eh
Thermal correction to Enthalpy 0.330171 Eh
Thermal correction to Gibbs Free Energy 0.257926 Eh
Sum of electronic and zero-point Energies -1124.311184 Eh
Sum of electronic and thermal Energies -1124.290498 Eh
Sum of electronic and thermal Enthalpies -1124.289554 Eh
Sum of electronic and thermal Free Energies -1124.361799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0313 -2.6492 0.2191 4.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8765 -148.2801 -139.3102 -0.8365 6.1355 0.8167

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