GENERAL INFO

Title: 000219206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO
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: -669.153021834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 -0.7014 0.0444 0.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7296 -95.4869 -98.7013 16.1703 -1.3970 -0.3112

JOB |

Energies

Energy Value Units
SCF Done: -669.153010848 Eh
Zero-point correction 0.208575 Eh
Thermal correction to Energy 0.221867 Eh
Thermal correction to Enthalpy 0.222812 Eh
Thermal correction to Gibbs Free Energy 0.164626 Eh
Sum of electronic and zero-point Energies -668.944435 Eh
Sum of electronic and thermal Energies -668.931144 Eh
Sum of electronic and thermal Enthalpies -668.930199 Eh
Sum of electronic and thermal Free Energies -668.988385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 0.7023 0.0310 0.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5640 -95.6157 -98.7377 -16.1002 -0.0627 -0.1519

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