GENERAL INFO

Title: 000139162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1064.37443721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9795 0.4481 -0.0575 5.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1110 -150.2153 -119.6918 -4.1996 -0.5708 -3.6893

JOB |

Energies

Energy Value Units
SCF Done: -1064.37432977 Eh
Zero-point correction 0.281045 Eh
Thermal correction to Energy 0.301777 Eh
Thermal correction to Enthalpy 0.302721 Eh
Thermal correction to Gibbs Free Energy 0.227566 Eh
Sum of electronic and zero-point Energies -1064.093285 Eh
Sum of electronic and thermal Energies -1064.072553 Eh
Sum of electronic and thermal Enthalpies -1064.071609 Eh
Sum of electronic and thermal Free Energies -1064.146764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9766 -0.4885 -0.0126 5.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5482 -150.5753 -119.2547 4.3176 -0.1046 -0.0003

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