GENERAL INFO

Title: 000030808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1195.76283489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1737 -2.4889 -3.4081 4.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2104 -138.0590 -138.6249 6.9400 4.3592 -6.3913

JOB |

Energies

Energy Value Units
SCF Done: -1195.76286275 Eh
Zero-point correction 0.310138 Eh
Thermal correction to Energy 0.332704 Eh
Thermal correction to Enthalpy 0.333648 Eh
Thermal correction to Gibbs Free Energy 0.255960 Eh
Sum of electronic and zero-point Energies -1195.452724 Eh
Sum of electronic and thermal Energies -1195.430158 Eh
Sum of electronic and thermal Enthalpies -1195.429214 Eh
Sum of electronic and thermal Free Energies -1195.506903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1593 -2.8741 3.0948 4.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8169 -140.0787 -136.8027 -7.1933 3.0659 6.3298

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