GENERAL INFO

Title: 000065482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 7 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: -1343.10849270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7277 0.3973 -0.0768 1.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3307 -147.9591 -153.0164 22.3285 -0.2128 10.0958

JOB |

Energies

Energy Value Units
SCF Done: -1343.10836375 Eh
Zero-point correction 0.397427 Eh
Thermal correction to Energy 0.424644 Eh
Thermal correction to Enthalpy 0.425588 Eh
Thermal correction to Gibbs Free Energy 0.337177 Eh
Sum of electronic and zero-point Energies -1342.710937 Eh
Sum of electronic and thermal Energies -1342.683720 Eh
Sum of electronic and thermal Enthalpies -1342.682776 Eh
Sum of electronic and thermal Free Energies -1342.771187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1561 -1.3408 0.1197 1.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8710 -131.4454 -154.1579 1.4028 6.7657 6.7955

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