GENERAL INFO

Title: 000282677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177741
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: -707.253983889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2123 6.2985 0.0002 6.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7601 -102.9815 -96.2772 -19.2135 -0.0037 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -707.253979571 Eh
Zero-point correction 0.216901 Eh
Thermal correction to Energy 0.228939 Eh
Thermal correction to Enthalpy 0.229883 Eh
Thermal correction to Gibbs Free Energy 0.178167 Eh
Sum of electronic and zero-point Energies -707.037079 Eh
Sum of electronic and thermal Energies -707.025041 Eh
Sum of electronic and thermal Enthalpies -707.024096 Eh
Sum of electronic and thermal Free Energies -707.075813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2668 -6.2877 -0.0027 6.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4928 -103.2685 -96.2770 18.7868 0.0102 -0.0096

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