GENERAL INFO

Title: 000102930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -668.694131462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4071 1.3673 -0.2156 1.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4125 -78.6833 -80.7153 4.3807 -4.1796 5.3107

JOB |

Energies

Energy Value Units
SCF Done: -668.694101585 Eh
Zero-point correction 0.227955 Eh
Thermal correction to Energy 0.243823 Eh
Thermal correction to Enthalpy 0.244767 Eh
Thermal correction to Gibbs Free Energy 0.181571 Eh
Sum of electronic and zero-point Energies -668.466147 Eh
Sum of electronic and thermal Energies -668.450279 Eh
Sum of electronic and thermal Enthalpies -668.449334 Eh
Sum of electronic and thermal Free Energies -668.512530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4025 1.3307 0.3962 1.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5039 -77.6099 -81.7829 -3.8781 -4.8413 -4.8924

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