GENERAL INFO

Title: 000254510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157259
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: -781.647850034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.0731 0.0000 1.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5821 -74.7122 -92.4906 -0.0024 -0.0024 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -781.647850034 Eh
Zero-point correction 0.223800 Eh
Thermal correction to Energy 0.240335 Eh
Thermal correction to Enthalpy 0.241279 Eh
Thermal correction to Gibbs Free Energy 0.176788 Eh
Sum of electronic and zero-point Energies -781.424050 Eh
Sum of electronic and thermal Energies -781.407515 Eh
Sum of electronic and thermal Enthalpies -781.406571 Eh
Sum of electronic and thermal Free Energies -781.471062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0731 0.0001 1.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5821 -75.0985 -92.4906 0.0000 0.0014 0.0011

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