GENERAL INFO

Title: 000048436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30356
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: -763.011158662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4156 0.9948 -0.0211 1.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4768 -102.1729 -92.5447 0.2560 -0.1402 -6.8506

JOB |

Energies

Energy Value Units
SCF Done: -763.011146049 Eh
Zero-point correction 0.259022 Eh
Thermal correction to Energy 0.276149 Eh
Thermal correction to Enthalpy 0.277093 Eh
Thermal correction to Gibbs Free Energy 0.213283 Eh
Sum of electronic and zero-point Energies -762.752124 Eh
Sum of electronic and thermal Energies -762.734997 Eh
Sum of electronic and thermal Enthalpies -762.734053 Eh
Sum of electronic and thermal Free Energies -762.797863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4875 -0.9536 0.1277 1.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4336 -100.4914 -94.2935 -0.2504 -0.9714 7.7398

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