GENERAL INFO

Title: 000029888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -820.683139453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8302 2.9629 -0.0055 4.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2395 -99.0778 -101.8531 1.2959 -0.0002 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -820.683140461 Eh
Zero-point correction 0.239865 Eh
Thermal correction to Energy 0.255020 Eh
Thermal correction to Enthalpy 0.255964 Eh
Thermal correction to Gibbs Free Energy 0.193843 Eh
Sum of electronic and zero-point Energies -820.443276 Eh
Sum of electronic and thermal Energies -820.428121 Eh
Sum of electronic and thermal Enthalpies -820.427177 Eh
Sum of electronic and thermal Free Energies -820.489297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8174 2.9751 -0.0055 4.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0725 -99.0735 -101.8531 1.3687 0.0000 -0.0091

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