GENERAL INFO

Title: 000037928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25214
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: -857.543740088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8768 0.3258 -0.0748 0.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1163 -104.8644 -109.2294 6.9954 -3.1609 -0.3438

JOB |

Energies

Energy Value Units
SCF Done: -857.543735173 Eh
Zero-point correction 0.223713 Eh
Thermal correction to Energy 0.239017 Eh
Thermal correction to Enthalpy 0.239961 Eh
Thermal correction to Gibbs Free Energy 0.178063 Eh
Sum of electronic and zero-point Energies -857.320022 Eh
Sum of electronic and thermal Energies -857.304718 Eh
Sum of electronic and thermal Enthalpies -857.303774 Eh
Sum of electronic and thermal Free Energies -857.365672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8842 -0.3127 -0.0185 0.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1796 -104.4877 -109.2257 7.7146 1.7551 -0.4595

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