GENERAL INFO

Title: 000095374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 2 O 7
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: -1256.19580863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0597 -4.4535 3.8272 7.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0175 -128.3511 -142.2141 -15.6929 -4.2484 -1.4203

JOB |

Energies

Energy Value Units
SCF Done: -1256.19575337 Eh
Zero-point correction 0.348462 Eh
Thermal correction to Energy 0.374439 Eh
Thermal correction to Enthalpy 0.375383 Eh
Thermal correction to Gibbs Free Energy 0.286651 Eh
Sum of electronic and zero-point Energies -1255.847292 Eh
Sum of electronic and thermal Energies -1255.821315 Eh
Sum of electronic and thermal Enthalpies -1255.820370 Eh
Sum of electronic and thermal Free Energies -1255.909103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2463 2.3023 1.5087 7.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2845 -134.3035 -140.5134 21.8605 6.8942 -9.1215

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