GENERAL INFO

Title: 000230358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3
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: -706.532759182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2527 -4.2763 -0.0397 4.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9126 -72.8697 -89.8448 -6.0822 0.1239 0.1227

JOB |

Energies

Energy Value Units
SCF Done: -706.532759371 Eh
Zero-point correction 0.220310 Eh
Thermal correction to Energy 0.235098 Eh
Thermal correction to Enthalpy 0.236042 Eh
Thermal correction to Gibbs Free Energy 0.177474 Eh
Sum of electronic and zero-point Energies -706.312450 Eh
Sum of electronic and thermal Energies -706.297661 Eh
Sum of electronic and thermal Enthalpies -706.296717 Eh
Sum of electronic and thermal Free Energies -706.355285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1786 -4.2802 -0.0007 4.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7107 -73.5923 -89.8404 -6.6075 0.0734 -0.0181

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