GENERAL INFO

Title: 000077114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1085.94140319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8747 -4.9022 -0.0001 5.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4714 -143.5470 -146.6018 -3.5307 0.0018 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1085.94140403 Eh
Zero-point correction 0.261818 Eh
Thermal correction to Energy 0.279312 Eh
Thermal correction to Enthalpy 0.280256 Eh
Thermal correction to Gibbs Free Energy 0.216573 Eh
Sum of electronic and zero-point Energies -1085.679586 Eh
Sum of electronic and thermal Energies -1085.662092 Eh
Sum of electronic and thermal Enthalpies -1085.661148 Eh
Sum of electronic and thermal Free Energies -1085.724831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8828 -4.8991 0.0002 5.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4349 -143.6013 -146.6018 3.5189 0.0019 0.0015

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