GENERAL INFO

Title: 000046481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31130
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: -764.235611802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3302 1.0585 -0.8314 1.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9824 -105.8410 -92.8488 0.7847 -3.9470 -0.7193

JOB |

Energies

Energy Value Units
SCF Done: -764.235592096 Eh
Zero-point correction 0.282934 Eh
Thermal correction to Energy 0.300441 Eh
Thermal correction to Enthalpy 0.301385 Eh
Thermal correction to Gibbs Free Energy 0.237260 Eh
Sum of electronic and zero-point Energies -763.952658 Eh
Sum of electronic and thermal Energies -763.935152 Eh
Sum of electronic and thermal Enthalpies -763.934207 Eh
Sum of electronic and thermal Free Energies -763.998332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2643 -1.1080 -0.7894 1.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3817 -105.8399 -93.6141 1.1061 4.3972 1.2933

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