GENERAL INFO

Title: 000051577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -744.956637312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7048 -2.6974 0.9389 3.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7064 -85.6601 -82.9737 -1.6395 -14.0657 -3.6110

JOB |

Energies

Energy Value Units
SCF Done: -744.956675504 Eh
Zero-point correction 0.257825 Eh
Thermal correction to Energy 0.273881 Eh
Thermal correction to Enthalpy 0.274825 Eh
Thermal correction to Gibbs Free Energy 0.214501 Eh
Sum of electronic and zero-point Energies -744.698851 Eh
Sum of electronic and thermal Energies -744.682794 Eh
Sum of electronic and thermal Enthalpies -744.681850 Eh
Sum of electronic and thermal Free Energies -744.742174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8797 2.6366 0.7592 3.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0047 -85.6366 -81.9027 -1.8736 13.0919 4.4248

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