GENERAL INFO

Title: 000037365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25534
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: -764.234552902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5591 1.2536 -0.5292 1.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9051 -98.2852 -104.3464 6.1011 -2.9539 -3.9930

JOB |

Energies

Energy Value Units
SCF Done: -764.234560570 Eh
Zero-point correction 0.282876 Eh
Thermal correction to Energy 0.300275 Eh
Thermal correction to Enthalpy 0.301219 Eh
Thermal correction to Gibbs Free Energy 0.237313 Eh
Sum of electronic and zero-point Energies -763.951685 Eh
Sum of electronic and thermal Energies -763.934285 Eh
Sum of electronic and thermal Enthalpies -763.933341 Eh
Sum of electronic and thermal Free Energies -763.997248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5454 1.3223 0.3432 1.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8353 -97.1033 -105.7139 -6.7392 -1.6619 2.3605

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