GENERAL INFO

Title: 000092240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 8
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: -1256.46781417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0096 0.0127 -2.3009 2.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0197 -129.0724 -131.3948 3.3641 0.0605 -0.0078

JOB |

Energies

Energy Value Units
SCF Done: -1256.46780043 Eh
Zero-point correction 0.364266 Eh
Thermal correction to Energy 0.389454 Eh
Thermal correction to Enthalpy 0.390398 Eh
Thermal correction to Gibbs Free Energy 0.306326 Eh
Sum of electronic and zero-point Energies -1256.103534 Eh
Sum of electronic and thermal Energies -1256.078346 Eh
Sum of electronic and thermal Enthalpies -1256.077402 Eh
Sum of electronic and thermal Free Energies -1256.161475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 2.3006 -0.0006 2.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3062 -131.7453 -140.7854 -0.0003 1.5384 0.0025

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