GENERAL INFO

Title: 000297905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO6
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: -1009.17128410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1281 5.5808 -5.0627 7.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6017 -124.9877 -120.9127 -12.7170 3.2844 9.1432

JOB |

Energies

Energy Value Units
SCF Done: -1009.17125093 Eh
Zero-point correction 0.265273 Eh
Thermal correction to Energy 0.285157 Eh
Thermal correction to Enthalpy 0.286101 Eh
Thermal correction to Gibbs Free Energy 0.212850 Eh
Sum of electronic and zero-point Energies -1008.905978 Eh
Sum of electronic and thermal Energies -1008.886094 Eh
Sum of electronic and thermal Enthalpies -1008.885150 Eh
Sum of electronic and thermal Free Energies -1008.958401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2172 -5.9941 5.0330 7.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7631 -130.0302 -120.8653 -0.9864 0.4801 9.7344

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