GENERAL INFO

Title: 000097397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 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: -763.016381538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0569 -0.2232 0.8396 2.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1452 -102.4053 -98.9762 -2.5637 -4.3728 1.2438

JOB |

Energies

Energy Value Units
SCF Done: -763.016395869 Eh
Zero-point correction 0.259254 Eh
Thermal correction to Energy 0.276262 Eh
Thermal correction to Enthalpy 0.277206 Eh
Thermal correction to Gibbs Free Energy 0.214908 Eh
Sum of electronic and zero-point Energies -762.757142 Eh
Sum of electronic and thermal Energies -762.740134 Eh
Sum of electronic and thermal Enthalpies -762.739190 Eh
Sum of electronic and thermal Free Energies -762.801488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0450 -0.4430 -0.7774 2.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3393 -102.9112 -99.5357 2.1146 -4.1235 -0.8708

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