GENERAL INFO

Title: 000282837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177643
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: -707.272194026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9853 2.3157 -0.7955 3.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6391 -97.5792 -99.8645 -7.4194 1.1942 -5.3144

JOB |

Energies

Energy Value Units
SCF Done: -707.272162196 Eh
Zero-point correction 0.217380 Eh
Thermal correction to Energy 0.230040 Eh
Thermal correction to Enthalpy 0.230984 Eh
Thermal correction to Gibbs Free Energy 0.177715 Eh
Sum of electronic and zero-point Energies -707.054782 Eh
Sum of electronic and thermal Energies -707.042122 Eh
Sum of electronic and thermal Enthalpies -707.041178 Eh
Sum of electronic and thermal Free Energies -707.094447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0094 -2.3915 0.3639 3.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7475 -93.4720 -103.7328 -7.2252 1.8050 2.6586

Report data Creative Commons License
This HTML file Creative Commons License