GENERAL INFO

Title: 000033856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 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: -745.994500283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8946 -2.3262 -0.5948 2.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9241 -85.1066 -89.7067 7.3022 1.2997 -6.1738

JOB |

Energies

Energy Value Units
SCF Done: -745.994431184 Eh
Zero-point correction 0.268165 Eh
Thermal correction to Energy 0.282080 Eh
Thermal correction to Enthalpy 0.283024 Eh
Thermal correction to Gibbs Free Energy 0.226795 Eh
Sum of electronic and zero-point Energies -745.726266 Eh
Sum of electronic and thermal Energies -745.712352 Eh
Sum of electronic and thermal Enthalpies -745.711407 Eh
Sum of electronic and thermal Free Energies -745.767636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7373 -2.2063 -1.0736 2.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8344 -82.9950 -90.8445 7.5295 3.4543 -4.0811

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