GENERAL INFO

Title: 000012863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10475
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: -763.033627696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0173 -0.2511 -0.0315 0.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9521 -102.8362 -91.4528 -2.3937 0.4636 0.5940

JOB |

Energies

Energy Value Units
SCF Done: -763.033636417 Eh
Zero-point correction 0.263265 Eh
Thermal correction to Energy 0.278397 Eh
Thermal correction to Enthalpy 0.279341 Eh
Thermal correction to Gibbs Free Energy 0.221554 Eh
Sum of electronic and zero-point Energies -762.770372 Eh
Sum of electronic and thermal Energies -762.755240 Eh
Sum of electronic and thermal Enthalpies -762.754296 Eh
Sum of electronic and thermal Free Energies -762.812082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0116 0.2517 -0.0295 0.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0607 -102.7023 -91.4624 -2.4871 -0.4919 -0.6693

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