GENERAL INFO

Title: 000037972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 3 O 5
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: -1120.72319006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0177 2.1796 -1.6597 2.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3066 -130.8488 -131.1339 -8.1841 -10.1141 -6.4180

JOB |

Energies

Energy Value Units
SCF Done: -1120.72322621 Eh
Zero-point correction 0.308574 Eh
Thermal correction to Energy 0.330282 Eh
Thermal correction to Enthalpy 0.331227 Eh
Thermal correction to Gibbs Free Energy 0.256522 Eh
Sum of electronic and zero-point Energies -1120.414652 Eh
Sum of electronic and thermal Energies -1120.392944 Eh
Sum of electronic and thermal Enthalpies -1120.392000 Eh
Sum of electronic and thermal Free Energies -1120.466704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0228 -2.1533 1.6939 2.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8971 -132.0571 -132.8963 7.7755 9.4176 -7.2538

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