GENERAL INFO

Title: 000111638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 4
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: -838.033881594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3319 -1.4502 -0.4138 7.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3970 -107.4016 -98.1453 -28.8875 1.8123 1.9734

JOB |

Energies

Energy Value Units
SCF Done: -838.033842841 Eh
Zero-point correction 0.262359 Eh
Thermal correction to Energy 0.279667 Eh
Thermal correction to Enthalpy 0.280612 Eh
Thermal correction to Gibbs Free Energy 0.217150 Eh
Sum of electronic and zero-point Energies -837.771484 Eh
Sum of electronic and thermal Energies -837.754175 Eh
Sum of electronic and thermal Enthalpies -837.753231 Eh
Sum of electronic and thermal Free Energies -837.816693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6875 3.3472 0.3209 7.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6861 -121.7859 -98.3823 22.2725 -0.8279 2.5002

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