GENERAL INFO

Title: 000100473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -973.067859934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7301 1.8107 -0.8154 2.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6346 -135.8702 -112.2395 7.3134 10.3822 -0.5880

JOB |

Energies

Energy Value Units
SCF Done: -973.067859094 Eh
Zero-point correction 0.361844 Eh
Thermal correction to Energy 0.382138 Eh
Thermal correction to Enthalpy 0.383082 Eh
Thermal correction to Gibbs Free Energy 0.311064 Eh
Sum of electronic and zero-point Energies -972.706015 Eh
Sum of electronic and thermal Energies -972.685722 Eh
Sum of electronic and thermal Enthalpies -972.684777 Eh
Sum of electronic and thermal Free Energies -972.756795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6851 -1.8217 0.8297 2.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8616 -135.7371 -112.3628 -8.1297 -10.2671 -0.2457

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