GENERAL INFO

Title: 000077150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -743.380953015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3009 0.0216 1.9038 2.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7079 -101.8347 -98.4693 -0.3699 -20.0226 0.1631

JOB |

Energies

Energy Value Units
SCF Done: -743.380955291 Eh
Zero-point correction 0.205131 Eh
Thermal correction to Energy 0.219532 Eh
Thermal correction to Enthalpy 0.220477 Eh
Thermal correction to Gibbs Free Energy 0.161348 Eh
Sum of electronic and zero-point Energies -743.175824 Eh
Sum of electronic and thermal Energies -743.161423 Eh
Sum of electronic and thermal Enthalpies -743.160479 Eh
Sum of electronic and thermal Free Energies -743.219607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2882 0.0146 -1.9190 2.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7344 -101.8393 -98.7775 -0.1924 19.5648 0.0085

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