GENERAL INFO

Title: 000241275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147054
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: -781.551982497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3703 -2.6270 2.8943 5.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5436 -95.6155 -94.4148 -16.2514 2.1636 3.5292

JOB |

Energies

Energy Value Units
SCF Done: -781.551952192 Eh
Zero-point correction 0.225242 Eh
Thermal correction to Energy 0.240178 Eh
Thermal correction to Enthalpy 0.241122 Eh
Thermal correction to Gibbs Free Energy 0.180551 Eh
Sum of electronic and zero-point Energies -781.326710 Eh
Sum of electronic and thermal Energies -781.311774 Eh
Sum of electronic and thermal Enthalpies -781.310830 Eh
Sum of electronic and thermal Free Energies -781.371401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9330 2.8655 -1.3545 5.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8722 -92.9471 -92.5428 15.2753 4.8221 0.4737

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