GENERAL INFO

Title: 000054809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 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: -1047.78532944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5116 4.5717 0.0000 5.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8746 -134.5643 -142.5923 -26.9759 0.0021 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1047.78534296 Eh
Zero-point correction 0.255133 Eh
Thermal correction to Energy 0.272197 Eh
Thermal correction to Enthalpy 0.273142 Eh
Thermal correction to Gibbs Free Energy 0.208413 Eh
Sum of electronic and zero-point Energies -1047.530210 Eh
Sum of electronic and thermal Energies -1047.513146 Eh
Sum of electronic and thermal Enthalpies -1047.512201 Eh
Sum of electronic and thermal Free Energies -1047.576930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6016 4.5012 0.0000 5.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4158 -133.3329 -142.5919 26.8694 0.0021 0.0037

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