GENERAL INFO

Title: 000084050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 O 6
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: -1233.99753247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6357 7.1512 2.2643 7.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0953 -120.2154 -148.3199 -11.4714 -4.4769 5.3137

JOB |

Energies

Energy Value Units
SCF Done: -1233.99752765 Eh
Zero-point correction 0.319860 Eh
Thermal correction to Energy 0.341441 Eh
Thermal correction to Enthalpy 0.342385 Eh
Thermal correction to Gibbs Free Energy 0.267339 Eh
Sum of electronic and zero-point Energies -1233.677667 Eh
Sum of electronic and thermal Energies -1233.656087 Eh
Sum of electronic and thermal Enthalpies -1233.655143 Eh
Sum of electronic and thermal Free Energies -1233.730188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8303 7.2350 1.8019 7.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3206 -117.3252 -149.2851 -9.8022 -3.6480 2.9817

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