GENERAL INFO

Title: 000222085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO4
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: -781.614392494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8930 6.9491 -2.1923 8.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6019 -96.2159 -91.8885 12.1351 -9.1641 -2.0075

JOB |

Energies

Energy Value Units
SCF Done: -781.614386474 Eh
Zero-point correction 0.223222 Eh
Thermal correction to Energy 0.240162 Eh
Thermal correction to Enthalpy 0.241106 Eh
Thermal correction to Gibbs Free Energy 0.177629 Eh
Sum of electronic and zero-point Energies -781.391164 Eh
Sum of electronic and thermal Energies -781.374225 Eh
Sum of electronic and thermal Enthalpies -781.373281 Eh
Sum of electronic and thermal Free Energies -781.436758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2072 -6.2864 -1.2748 8.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1917 -91.1082 -91.7240 11.5756 7.2102 4.0615

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