GENERAL INFO

Title: 000118480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93064
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: -705.158918156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2199 -3.8105 1.2378 5.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0056 -81.2464 -90.0399 -12.8290 -9.1545 -0.4341

JOB |

Energies

Energy Value Units
SCF Done: -705.158920169 Eh
Zero-point correction 0.195571 Eh
Thermal correction to Energy 0.209576 Eh
Thermal correction to Enthalpy 0.210520 Eh
Thermal correction to Gibbs Free Energy 0.154178 Eh
Sum of electronic and zero-point Energies -704.963349 Eh
Sum of electronic and thermal Energies -704.949344 Eh
Sum of electronic and thermal Enthalpies -704.948400 Eh
Sum of electronic and thermal Free Energies -705.004742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1992 3.7224 1.5257 5.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7540 -81.1288 -89.9602 -13.8513 7.8422 0.9690

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