GENERAL INFO

Title: 000291287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO5
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: -932.919853278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7468 4.5015 -2.4050 7.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3741 -100.9642 -114.4346 -8.7893 1.0285 2.4059

JOB |

Energies

Energy Value Units
SCF Done: -932.919842433 Eh
Zero-point correction 0.240331 Eh
Thermal correction to Energy 0.259124 Eh
Thermal correction to Enthalpy 0.260068 Eh
Thermal correction to Gibbs Free Energy 0.190730 Eh
Sum of electronic and zero-point Energies -932.679511 Eh
Sum of electronic and thermal Energies -932.660718 Eh
Sum of electronic and thermal Enthalpies -932.659774 Eh
Sum of electronic and thermal Free Energies -932.729112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6630 5.0648 -1.1644 7.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0663 -103.0582 -113.1350 -7.7751 0.3359 5.6829

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