GENERAL INFO

Title: 000095353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -857.433934951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0596 1.7090 -0.0232 7.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4794 -108.2724 -113.6638 -11.6519 1.6224 -0.5136

JOB |

Energies

Energy Value Units
SCF Done: -857.433927055 Eh
Zero-point correction 0.221814 Eh
Thermal correction to Energy 0.237786 Eh
Thermal correction to Enthalpy 0.238731 Eh
Thermal correction to Gibbs Free Energy 0.174863 Eh
Sum of electronic and zero-point Energies -857.212114 Eh
Sum of electronic and thermal Energies -857.196141 Eh
Sum of electronic and thermal Enthalpies -857.195196 Eh
Sum of electronic and thermal Free Energies -857.259064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0698 -1.6647 0.0858 7.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0673 -108.3618 -113.7056 -11.9460 -0.1498 0.0320

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