GENERAL INFO

Title: 000294601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186114
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: -781.560233483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2242 1.1121 -0.6202 3.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0775 -91.5660 -88.6914 11.4088 5.3082 1.0564

JOB |

Energies

Energy Value Units
SCF Done: -781.560259834 Eh
Zero-point correction 0.223268 Eh
Thermal correction to Energy 0.239349 Eh
Thermal correction to Enthalpy 0.240293 Eh
Thermal correction to Gibbs Free Energy 0.178429 Eh
Sum of electronic and zero-point Energies -781.336991 Eh
Sum of electronic and thermal Energies -781.320911 Eh
Sum of electronic and thermal Enthalpies -781.319967 Eh
Sum of electronic and thermal Free Energies -781.381831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2391 -1.2358 -0.0003 3.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4525 -92.0061 -88.3888 7.8338 -9.8098 0.7769

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