GENERAL INFO

Title: 000117198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -840.538598452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9064 -0.5052 0.4713 1.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5577 -93.0091 -107.7159 0.7679 17.0477 6.7005

JOB |

Energies

Energy Value Units
SCF Done: -840.538603171 Eh
Zero-point correction 0.307217 Eh
Thermal correction to Energy 0.327728 Eh
Thermal correction to Enthalpy 0.328672 Eh
Thermal correction to Gibbs Free Energy 0.253656 Eh
Sum of electronic and zero-point Energies -840.231386 Eh
Sum of electronic and thermal Energies -840.210875 Eh
Sum of electronic and thermal Enthalpies -840.209931 Eh
Sum of electronic and thermal Free Energies -840.284947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9378 0.4612 0.4548 1.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9002 -92.8488 -108.6496 0.7345 -16.6113 -7.2628

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