GENERAL INFO

Title: 000122079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 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: -1309.16916349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2472 4.9535 0.2041 5.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1717 -176.4992 -143.9222 26.2062 -4.6557 8.2694

JOB |

Energies

Energy Value Units
SCF Done: -1309.16919543 Eh
Zero-point correction 0.325362 Eh
Thermal correction to Energy 0.348824 Eh
Thermal correction to Enthalpy 0.349768 Eh
Thermal correction to Gibbs Free Energy 0.272070 Eh
Sum of electronic and zero-point Energies -1308.843833 Eh
Sum of electronic and thermal Energies -1308.820372 Eh
Sum of electronic and thermal Enthalpies -1308.819428 Eh
Sum of electronic and thermal Free Energies -1308.897126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6732 -5.2898 -0.0730 5.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8504 -171.0562 -144.9317 25.1390 7.2582 -9.1037

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