GENERAL INFO

Title: 000247343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO
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: -707.228535602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2337 1.2611 -0.0004 2.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2165 -89.9108 -96.3753 -5.4569 0.0065 -0.0115

JOB |

Energies

Energy Value Units
SCF Done: -707.228539507 Eh
Zero-point correction 0.215187 Eh
Thermal correction to Energy 0.227353 Eh
Thermal correction to Enthalpy 0.228297 Eh
Thermal correction to Gibbs Free Energy 0.176434 Eh
Sum of electronic and zero-point Energies -707.013352 Eh
Sum of electronic and thermal Energies -707.001187 Eh
Sum of electronic and thermal Enthalpies -707.000243 Eh
Sum of electronic and thermal Free Energies -707.052105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2238 -1.2785 -0.0006 2.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2479 -89.8952 -96.3755 5.2810 0.0006 -0.0044

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