GENERAL INFO

Title: 000214011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO3
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: -743.375173318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6063 3.6526 -0.0128 4.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1401 -85.0491 -95.0690 -13.7183 0.0412 -0.0427

JOB |

Energies

Energy Value Units
SCF Done: -743.375170504 Eh
Zero-point correction 0.205012 Eh
Thermal correction to Energy 0.218841 Eh
Thermal correction to Enthalpy 0.219785 Eh
Thermal correction to Gibbs Free Energy 0.161759 Eh
Sum of electronic and zero-point Energies -743.170158 Eh
Sum of electronic and thermal Energies -743.156330 Eh
Sum of electronic and thermal Enthalpies -743.155386 Eh
Sum of electronic and thermal Free Energies -743.213412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6478 3.6226 0.0004 4.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9427 -85.3279 -95.0692 -14.2878 -0.0053 -0.0104

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