GENERAL INFO

Title: 000207426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 3
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: -705.271910922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3084 -0.3351 2.2476 7.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7383 -83.8265 -89.2457 -9.9542 10.0188 2.4595

JOB |

Energies

Energy Value Units
SCF Done: -705.271910284 Eh
Zero-point correction 0.197998 Eh
Thermal correction to Energy 0.211679 Eh
Thermal correction to Enthalpy 0.212623 Eh
Thermal correction to Gibbs Free Energy 0.156245 Eh
Sum of electronic and zero-point Energies -705.073912 Eh
Sum of electronic and thermal Energies -705.060231 Eh
Sum of electronic and thermal Enthalpies -705.059287 Eh
Sum of electronic and thermal Free Energies -705.115665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3678 1.7247 1.1477 7.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3441 -88.1235 -84.6714 -13.8850 -1.3930 -2.3134

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