GENERAL INFO

Title: 000277969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO4
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: -705.462552868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9817 -3.7239 2.2958 4.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6903 -82.9514 -87.0837 11.0342 7.6191 2.4652

JOB |

Energies

Energy Value Units
SCF Done: -705.462546776 Eh
Zero-point correction 0.215667 Eh
Thermal correction to Energy 0.228009 Eh
Thermal correction to Enthalpy 0.228953 Eh
Thermal correction to Gibbs Free Energy 0.175568 Eh
Sum of electronic and zero-point Energies -705.246880 Eh
Sum of electronic and thermal Energies -705.234538 Eh
Sum of electronic and thermal Enthalpies -705.233593 Eh
Sum of electronic and thermal Free Energies -705.286978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5308 4.0051 -2.1636 4.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3108 -85.2194 -86.3668 -10.6723 -8.3706 2.2861

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