GENERAL INFO

Title: 000232659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO5
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: -818.720262669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1776 3.0425 0.0019 3.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2849 -91.6263 -90.6037 -2.0031 -0.0060 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -818.720262208 Eh
Zero-point correction 0.220282 Eh
Thermal correction to Energy 0.237128 Eh
Thermal correction to Enthalpy 0.238072 Eh
Thermal correction to Gibbs Free Energy 0.172400 Eh
Sum of electronic and zero-point Energies -818.499980 Eh
Sum of electronic and thermal Energies -818.483134 Eh
Sum of electronic and thermal Enthalpies -818.482190 Eh
Sum of electronic and thermal Free Energies -818.547862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1889 3.0382 0.0015 3.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3113 -91.1393 -90.6036 -1.9697 -0.0078 -0.0021

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