GENERAL INFO

Title: 000054810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34602
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: -1047.77999857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4829 -4.6927 0.0001 7.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6130 -117.4076 -142.6520 -18.0291 0.0003 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1047.77999876 Eh
Zero-point correction 0.255125 Eh
Thermal correction to Energy 0.271222 Eh
Thermal correction to Enthalpy 0.272167 Eh
Thermal correction to Gibbs Free Energy 0.212089 Eh
Sum of electronic and zero-point Energies -1047.524874 Eh
Sum of electronic and thermal Energies -1047.508776 Eh
Sum of electronic and thermal Enthalpies -1047.507832 Eh
Sum of electronic and thermal Free Energies -1047.567909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7063 4.4181 -0.0001 7.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9599 -115.6379 -142.6516 16.5262 -0.0003 0.0020

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