GENERAL INFO

Title: 000043260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -669.592540062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6668 0.7919 2.9883 3.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9399 -62.9048 -90.9379 -4.5271 8.2154 3.7298

JOB |

Energies

Energy Value Units
SCF Done: -669.592526701 Eh
Zero-point correction 0.238186 Eh
Thermal correction to Energy 0.253042 Eh
Thermal correction to Enthalpy 0.253986 Eh
Thermal correction to Gibbs Free Energy 0.196385 Eh
Sum of electronic and zero-point Energies -669.354341 Eh
Sum of electronic and thermal Energies -669.339485 Eh
Sum of electronic and thermal Enthalpies -669.338541 Eh
Sum of electronic and thermal Free Energies -669.396141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6862 -0.8192 -2.9700 3.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6975 -63.3240 -91.2762 4.9348 -7.5532 3.9642

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