GENERAL INFO

Title: 000048753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30121
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: -839.370041357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7192 -2.1428 -0.2008 2.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0317 -107.0610 -111.8748 2.0876 -0.8484 0.5303

JOB |

Energies

Energy Value Units
SCF Done: -839.370049799 Eh
Zero-point correction 0.286576 Eh
Thermal correction to Energy 0.305231 Eh
Thermal correction to Enthalpy 0.306176 Eh
Thermal correction to Gibbs Free Energy 0.237623 Eh
Sum of electronic and zero-point Energies -839.083474 Eh
Sum of electronic and thermal Energies -839.064818 Eh
Sum of electronic and thermal Enthalpies -839.063874 Eh
Sum of electronic and thermal Free Energies -839.132427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9879 -2.0367 0.1561 2.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9126 -107.4228 -111.8383 -0.1184 -1.2217 -0.5926

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