GENERAL INFO

Title: 000077833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53592
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: -857.554535304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0086 2.1500 -1.0376 2.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5366 -109.6349 -111.6218 1.2779 -1.8950 7.7685

JOB |

Energies

Energy Value Units
SCF Done: -857.554535456 Eh
Zero-point correction 0.224188 Eh
Thermal correction to Energy 0.239294 Eh
Thermal correction to Enthalpy 0.240238 Eh
Thermal correction to Gibbs Free Energy 0.179922 Eh
Sum of electronic and zero-point Energies -857.330348 Eh
Sum of electronic and thermal Energies -857.315242 Eh
Sum of electronic and thermal Enthalpies -857.314297 Eh
Sum of electronic and thermal Free Energies -857.374613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1818 -2.2467 0.7873 2.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4647 -111.4014 -109.7049 -0.4328 1.4246 7.8591

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