GENERAL INFO

Title: 000149690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 N 1 O 1
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: -936.830209996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 5.2185 -0.0078 5.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5618 -110.0940 -140.9387 -0.0016 0.0000 -0.3819

JOB |

Energies

Energy Value Units
SCF Done: -936.830209984 Eh
Zero-point correction 0.276650 Eh
Thermal correction to Energy 0.292571 Eh
Thermal correction to Enthalpy 0.293515 Eh
Thermal correction to Gibbs Free Energy 0.233341 Eh
Sum of electronic and zero-point Energies -936.553560 Eh
Sum of electronic and thermal Energies -936.537639 Eh
Sum of electronic and thermal Enthalpies -936.536695 Eh
Sum of electronic and thermal Free Energies -936.596869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 5.2185 -0.0002 5.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5618 -109.7779 -140.9398 -0.0017 0.0002 -0.0049

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