GENERAL INFO

Title: 000019251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -802.271268244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3343 -0.1152 -0.8179 2.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7881 -109.0923 -106.1509 2.7942 -4.0814 -0.6471

JOB |

Energies

Energy Value Units
SCF Done: -802.271318256 Eh
Zero-point correction 0.286611 Eh
Thermal correction to Energy 0.304321 Eh
Thermal correction to Enthalpy 0.305265 Eh
Thermal correction to Gibbs Free Energy 0.241849 Eh
Sum of electronic and zero-point Energies -801.984707 Eh
Sum of electronic and thermal Energies -801.966997 Eh
Sum of electronic and thermal Enthalpies -801.966053 Eh
Sum of electronic and thermal Free Energies -802.029470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3170 -0.3441 -0.8042 2.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3940 -109.6557 -106.3458 2.2136 -3.8141 -0.3856

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