GENERAL INFO

Title: 000024186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17791
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: -763.007890710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6661 1.2640 -0.8007 1.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2093 -101.5535 -92.8550 -0.7266 3.1511 -3.5866

JOB |

Energies

Energy Value Units
SCF Done: -763.007875881 Eh
Zero-point correction 0.259407 Eh
Thermal correction to Energy 0.276433 Eh
Thermal correction to Enthalpy 0.277377 Eh
Thermal correction to Gibbs Free Energy 0.213673 Eh
Sum of electronic and zero-point Energies -762.748469 Eh
Sum of electronic and thermal Energies -762.731443 Eh
Sum of electronic and thermal Enthalpies -762.730499 Eh
Sum of electronic and thermal Free Energies -762.794203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5419 -1.3795 -0.6966 1.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4744 -100.8838 -93.4662 -0.8393 -2.5465 4.4896

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