GENERAL INFO

Title: 000281323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175929
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: -707.242222763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4472 -1.3568 -0.0003 2.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7491 -94.5895 -96.2297 6.1026 0.0078 0.0290

JOB |

Energies

Energy Value Units
SCF Done: -707.242221315 Eh
Zero-point correction 0.215521 Eh
Thermal correction to Energy 0.227909 Eh
Thermal correction to Enthalpy 0.228853 Eh
Thermal correction to Gibbs Free Energy 0.175987 Eh
Sum of electronic and zero-point Energies -707.026700 Eh
Sum of electronic and thermal Energies -707.014312 Eh
Sum of electronic and thermal Enthalpies -707.013368 Eh
Sum of electronic and thermal Free Energies -707.066234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4435 -1.3634 0.0026 2.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6931 -94.5403 -96.2298 5.9879 -0.0070 0.0247

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