GENERAL INFO

Title: 000254728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157091
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: -781.652687736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1984 2.0739 -0.0005 2.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4352 -95.8317 -92.3960 2.8098 -0.0027 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -781.652687959 Eh
Zero-point correction 0.224151 Eh
Thermal correction to Energy 0.240669 Eh
Thermal correction to Enthalpy 0.241613 Eh
Thermal correction to Gibbs Free Energy 0.177125 Eh
Sum of electronic and zero-point Energies -781.428537 Eh
Sum of electronic and thermal Energies -781.412019 Eh
Sum of electronic and thermal Enthalpies -781.411075 Eh
Sum of electronic and thermal Free Energies -781.475562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1931 2.0769 0.0005 2.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4663 -96.3526 -92.3960 -2.7011 -0.0030 0.0034

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