GENERAL INFO

Title: 000020277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -764.231590072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1407 -1.3632 0.1593 1.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9340 -101.2519 -98.4313 4.7005 -2.4466 -5.0397

JOB |

Energies

Energy Value Units
SCF Done: -764.231604238 Eh
Zero-point correction 0.282192 Eh
Thermal correction to Energy 0.299247 Eh
Thermal correction to Enthalpy 0.300191 Eh
Thermal correction to Gibbs Free Energy 0.236469 Eh
Sum of electronic and zero-point Energies -763.949413 Eh
Sum of electronic and thermal Energies -763.932357 Eh
Sum of electronic and thermal Enthalpies -763.931413 Eh
Sum of electronic and thermal Free Energies -763.995136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1492 1.1791 -0.7007 1.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8487 -95.4945 -104.3807 5.3073 -0.9201 2.7588

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