GENERAL INFO

Title: 000127154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3 O 4
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: -1045.66776800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9473 0.9096 1.5120 9.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7245 -131.5523 -131.1011 7.3910 2.1697 1.0827

JOB |

Energies

Energy Value Units
SCF Done: -1045.66772222 Eh
Zero-point correction 0.303935 Eh
Thermal correction to Energy 0.325027 Eh
Thermal correction to Enthalpy 0.325971 Eh
Thermal correction to Gibbs Free Energy 0.251866 Eh
Sum of electronic and zero-point Energies -1045.363787 Eh
Sum of electronic and thermal Energies -1045.342695 Eh
Sum of electronic and thermal Enthalpies -1045.341751 Eh
Sum of electronic and thermal Free Energies -1045.415856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0631 -0.9542 0.3249 9.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2956 -131.6333 -131.6195 6.2335 -1.8399 0.0569

Report data Creative Commons License
This HTML file Creative Commons License