GENERAL INFO

Title: 000193137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -935.044490474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0616 2.4301 -2.6945 4.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2411 -121.0048 -113.1677 -9.9091 0.0088 2.3807

JOB |

Energies

Energy Value Units
SCF Done: -935.044500718 Eh
Zero-point correction 0.351835 Eh
Thermal correction to Energy 0.373980 Eh
Thermal correction to Enthalpy 0.374924 Eh
Thermal correction to Gibbs Free Energy 0.299923 Eh
Sum of electronic and zero-point Energies -934.692666 Eh
Sum of electronic and thermal Energies -934.670521 Eh
Sum of electronic and thermal Enthalpies -934.669577 Eh
Sum of electronic and thermal Free Energies -934.744578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8680 3.4152 -2.7183 4.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3942 -125.2270 -112.6032 -0.6532 -0.9344 1.7863

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