GENERAL INFO

Title: 000201892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121538
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: -764.200402677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7971 -1.2696 -1.4023 2.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2214 -96.3586 -105.4664 -7.3155 -4.6530 -9.6978

JOB |

Energies

Energy Value Units
SCF Done: -764.200171225 Eh
Zero-point correction 0.283921 Eh
Thermal correction to Energy 0.299292 Eh
Thermal correction to Enthalpy 0.300236 Eh
Thermal correction to Gibbs Free Energy 0.240849 Eh
Sum of electronic and zero-point Energies -763.916251 Eh
Sum of electronic and thermal Energies -763.900879 Eh
Sum of electronic and thermal Enthalpies -763.899935 Eh
Sum of electronic and thermal Free Energies -763.959322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4861 -1.9657 -0.3367 2.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0638 -111.1434 -92.7058 -4.4542 1.8115 -6.4356

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