GENERAL INFO

Title: 000202134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121390
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: -839.380530806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2661 2.4253 -0.2004 2.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5096 -106.5233 -108.5138 4.5535 -0.0819 -1.6721

JOB |

Energies

Energy Value Units
SCF Done: -839.380497677 Eh
Zero-point correction 0.286656 Eh
Thermal correction to Energy 0.304849 Eh
Thermal correction to Enthalpy 0.305793 Eh
Thermal correction to Gibbs Free Energy 0.240970 Eh
Sum of electronic and zero-point Energies -839.093841 Eh
Sum of electronic and thermal Energies -839.075649 Eh
Sum of electronic and thermal Enthalpies -839.074704 Eh
Sum of electronic and thermal Free Energies -839.139528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9916 2.5398 0.2938 2.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8054 -107.3757 -108.4988 -4.2399 0.7563 1.0578

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