GENERAL INFO

Title: 000007182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 4
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: -742.326326357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4842 -0.9515 -0.0022 5.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8824 -89.6474 -86.7751 11.1497 -0.0229 0.0134

JOB |

Energies

Energy Value Units
SCF Done: -742.326336385 Eh
Zero-point correction 0.196997 Eh
Thermal correction to Energy 0.211482 Eh
Thermal correction to Enthalpy 0.212426 Eh
Thermal correction to Gibbs Free Energy 0.153400 Eh
Sum of electronic and zero-point Energies -742.129340 Eh
Sum of electronic and thermal Energies -742.114854 Eh
Sum of electronic and thermal Enthalpies -742.113910 Eh
Sum of electronic and thermal Free Energies -742.172937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4973 -0.8723 -0.0005 5.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0567 -90.0327 -86.7752 -10.9791 0.0044 0.0000

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