GENERAL INFO

Title: 000299528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O5
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: -1104.62942287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3681 4.6598 -0.8247 10.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1384 -120.1554 -131.9981 -11.6856 4.7156 0.3876

JOB |

Energies

Energy Value Units
SCF Done: -1104.62943883 Eh
Zero-point correction 0.317782 Eh
Thermal correction to Energy 0.340591 Eh
Thermal correction to Enthalpy 0.341536 Eh
Thermal correction to Gibbs Free Energy 0.264556 Eh
Sum of electronic and zero-point Energies -1104.311657 Eh
Sum of electronic and thermal Energies -1104.288847 Eh
Sum of electronic and thermal Enthalpies -1104.287903 Eh
Sum of electronic and thermal Free Energies -1104.364883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7356 5.8091 0.3230 10.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6206 -122.8318 -131.8467 14.5965 4.0883 -2.7005

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