GENERAL INFO

Title: 000255822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO5
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: -934.044789350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2536 -0.4499 1.3929 1.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2574 -107.8975 -113.2042 11.5339 -2.7537 -2.2064

JOB |

Energies

Energy Value Units
SCF Done: -934.044799935 Eh
Zero-point correction 0.264572 Eh
Thermal correction to Energy 0.282276 Eh
Thermal correction to Enthalpy 0.283220 Eh
Thermal correction to Gibbs Free Energy 0.215621 Eh
Sum of electronic and zero-point Energies -933.780228 Eh
Sum of electronic and thermal Energies -933.762524 Eh
Sum of electronic and thermal Enthalpies -933.761580 Eh
Sum of electronic and thermal Free Energies -933.829179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2573 -0.4613 -1.3884 1.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8458 -108.1575 -113.2282 -11.3968 -2.9463 2.1785

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