GENERAL INFO

Title: 000200208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 6
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: -1179.89363855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4632 -5.0718 -1.4427 5.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1472 -160.9813 -138.0702 -20.2709 -18.9858 4.7723

JOB |

Energies

Energy Value Units
SCF Done: -1179.89359064 Eh
Zero-point correction 0.323558 Eh
Thermal correction to Energy 0.347199 Eh
Thermal correction to Enthalpy 0.348143 Eh
Thermal correction to Gibbs Free Energy 0.269713 Eh
Sum of electronic and zero-point Energies -1179.570033 Eh
Sum of electronic and thermal Energies -1179.546392 Eh
Sum of electronic and thermal Enthalpies -1179.545448 Eh
Sum of electronic and thermal Free Energies -1179.623877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6407 -5.1259 0.7879 5.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1377 -160.9137 -140.8876 21.2888 -15.3410 -5.4756

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