GENERAL INFO

Title: 000117194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -839.279526243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1826 2.4461 4.3310 4.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6717 -100.9199 -106.4845 -5.3381 -6.4514 -3.6159

JOB |

Energies

Energy Value Units
SCF Done: -839.279509417 Eh
Zero-point correction 0.283387 Eh
Thermal correction to Energy 0.303785 Eh
Thermal correction to Enthalpy 0.304730 Eh
Thermal correction to Gibbs Free Energy 0.229535 Eh
Sum of electronic and zero-point Energies -838.996122 Eh
Sum of electronic and thermal Energies -838.975724 Eh
Sum of electronic and thermal Enthalpies -838.974780 Eh
Sum of electronic and thermal Free Energies -839.049974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1549 3.2001 3.8092 4.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8005 -102.4898 -105.3870 -6.0476 -4.9491 -4.5826

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