GENERAL INFO

Title: 000128435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66088
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: -822.357277530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3504 0.7533 2.5152 5.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4521 -94.8769 -97.2917 -3.6593 -9.9127 -9.2738

JOB |

Energies

Energy Value Units
SCF Done: -822.357198518 Eh
Zero-point correction 0.291682 Eh
Thermal correction to Energy 0.309749 Eh
Thermal correction to Enthalpy 0.310693 Eh
Thermal correction to Gibbs Free Energy 0.243930 Eh
Sum of electronic and zero-point Energies -822.065516 Eh
Sum of electronic and thermal Energies -822.047449 Eh
Sum of electronic and thermal Enthalpies -822.046505 Eh
Sum of electronic and thermal Free Energies -822.113269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2818 -0.2900 -2.7466 5.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6142 -94.6586 -98.2517 3.5653 10.6865 -8.6365

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