GENERAL INFO

Title: 000136401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 N 1 O 3
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: -1088.26036970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9265 4.2841 -0.5402 5.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9064 -142.3474 -143.4110 -2.1205 -1.1093 11.3546

JOB |

Energies

Energy Value Units
SCF Done: -1088.26034509 Eh
Zero-point correction 0.301302 Eh
Thermal correction to Energy 0.322094 Eh
Thermal correction to Enthalpy 0.323038 Eh
Thermal correction to Gibbs Free Energy 0.248711 Eh
Sum of electronic and zero-point Energies -1087.959043 Eh
Sum of electronic and thermal Energies -1087.938251 Eh
Sum of electronic and thermal Enthalpies -1087.937307 Eh
Sum of electronic and thermal Free Energies -1088.011634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8642 4.2717 -0.8717 5.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0168 -141.2613 -144.9140 -1.8951 -1.5723 11.2218

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