GENERAL INFO

Title: 000085828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54004
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: -838.063586917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4219 0.0420 1.8559 2.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6539 -110.1108 -103.3003 7.7898 -2.2983 3.3691

JOB |

Energies

Energy Value Units
SCF Done: -838.063603865 Eh
Zero-point correction 0.263051 Eh
Thermal correction to Energy 0.280540 Eh
Thermal correction to Enthalpy 0.281485 Eh
Thermal correction to Gibbs Free Energy 0.215870 Eh
Sum of electronic and zero-point Energies -837.800552 Eh
Sum of electronic and thermal Energies -837.783063 Eh
Sum of electronic and thermal Enthalpies -837.782119 Eh
Sum of electronic and thermal Free Energies -837.847734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5008 -0.2156 -1.7810 2.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0313 -111.6687 -102.2726 -6.7174 -0.0159 -2.2007

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