GENERAL INFO

Title: 000134545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 1 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: -822.343714054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8467 -2.2100 -0.8072 4.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3142 -102.0230 -100.9826 7.3965 0.2754 3.9647

JOB |

Energies

Energy Value Units
SCF Done: -822.343711119 Eh
Zero-point correction 0.289230 Eh
Thermal correction to Energy 0.308052 Eh
Thermal correction to Enthalpy 0.308996 Eh
Thermal correction to Gibbs Free Energy 0.241616 Eh
Sum of electronic and zero-point Energies -822.054481 Eh
Sum of electronic and thermal Energies -822.035660 Eh
Sum of electronic and thermal Enthalpies -822.034715 Eh
Sum of electronic and thermal Free Energies -822.102095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8138 2.1460 -1.0870 4.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3282 -101.7609 -101.1827 7.9941 0.6711 -3.1660

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