GENERAL INFO

Title: 000141821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 3
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: -668.362532884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6759 -1.3003 1.7083 3.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1965 -77.3611 -85.6554 2.1339 -1.5011 3.2736

JOB |

Energies

Energy Value Units
SCF Done: -668.362505363 Eh
Zero-point correction 0.214626 Eh
Thermal correction to Energy 0.228259 Eh
Thermal correction to Enthalpy 0.229203 Eh
Thermal correction to Gibbs Free Energy 0.174219 Eh
Sum of electronic and zero-point Energies -668.147879 Eh
Sum of electronic and thermal Energies -668.134246 Eh
Sum of electronic and thermal Enthalpies -668.133302 Eh
Sum of electronic and thermal Free Energies -668.188286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6718 1.9119 0.9869 3.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4628 -81.3782 -81.7728 2.6109 0.7305 -5.3532

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