GENERAL INFO

Title: 000265690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO3
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: -591.126863291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6427 1.9088 0.0003 2.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1623 -69.7480 -72.6200 10.9166 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -591.126857186 Eh
Zero-point correction 0.181738 Eh
Thermal correction to Energy 0.193454 Eh
Thermal correction to Enthalpy 0.194399 Eh
Thermal correction to Gibbs Free Energy 0.143592 Eh
Sum of electronic and zero-point Energies -590.945120 Eh
Sum of electronic and thermal Energies -590.933403 Eh
Sum of electronic and thermal Enthalpies -590.932459 Eh
Sum of electronic and thermal Free Energies -590.983265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6983 -1.8892 -0.0003 2.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6356 -70.2929 -72.6200 -10.3797 0.0000 0.0000

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