GENERAL INFO

Title: 000124136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1157.78978125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7980 0.7650 4.2699 4.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1677 -152.3307 -138.4349 8.7932 -3.8300 -9.1929

JOB |

Energies

Energy Value Units
SCF Done: -1157.78976483 Eh
Zero-point correction 0.308091 Eh
Thermal correction to Energy 0.328821 Eh
Thermal correction to Enthalpy 0.329765 Eh
Thermal correction to Gibbs Free Energy 0.258093 Eh
Sum of electronic and zero-point Energies -1157.481673 Eh
Sum of electronic and thermal Energies -1157.460944 Eh
Sum of electronic and thermal Enthalpies -1157.460000 Eh
Sum of electronic and thermal Free Energies -1157.531672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8918 -0.1758 4.3156 4.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5331 -118.5200 -138.1819 25.0804 -2.2397 11.5338

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