GENERAL INFO

Title: 000275007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO4
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: -743.639769526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8129 -1.9328 0.0048 2.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4502 -79.4064 -88.2064 -10.7206 0.2508 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -743.639768898 Eh
Zero-point correction 0.218481 Eh
Thermal correction to Energy 0.234865 Eh
Thermal correction to Enthalpy 0.235809 Eh
Thermal correction to Gibbs Free Energy 0.173219 Eh
Sum of electronic and zero-point Energies -743.421288 Eh
Sum of electronic and thermal Energies -743.404904 Eh
Sum of electronic and thermal Enthalpies -743.403960 Eh
Sum of electronic and thermal Free Energies -743.466550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9300 -1.8163 0.0007 2.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3951 -80.8913 -88.2019 11.0558 -0.0011 -0.0012

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