GENERAL INFO

Title: 000291189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182051
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: -707.179149900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3405 -4.1539 0.0014 4.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4258 -108.3076 -86.4510 -7.8295 -0.0574 -0.0212

JOB |

Energies

Energy Value Units
SCF Done: -707.179150084 Eh
Zero-point correction 0.214460 Eh
Thermal correction to Energy 0.226019 Eh
Thermal correction to Enthalpy 0.226963 Eh
Thermal correction to Gibbs Free Energy 0.175775 Eh
Sum of electronic and zero-point Energies -706.964690 Eh
Sum of electronic and thermal Energies -706.953131 Eh
Sum of electronic and thermal Enthalpies -706.952187 Eh
Sum of electronic and thermal Free Energies -707.003375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3318 -4.1567 0.0082 4.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3734 -108.4048 -86.4514 7.7717 -0.0782 0.0746

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