GENERAL INFO

Title: 000279736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15NO3
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: -1088.15644131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9531 -1.9249 2.6443 7.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1843 -129.9225 -138.2709 -7.0870 -6.8190 6.9447

JOB |

Energies

Energy Value Units
SCF Done: -1088.15638953 Eh
Zero-point correction 0.301008 Eh
Thermal correction to Energy 0.321808 Eh
Thermal correction to Enthalpy 0.322752 Eh
Thermal correction to Gibbs Free Energy 0.247276 Eh
Sum of electronic and zero-point Energies -1087.855382 Eh
Sum of electronic and thermal Energies -1087.834581 Eh
Sum of electronic and thermal Enthalpies -1087.833637 Eh
Sum of electronic and thermal Free Energies -1087.909113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8502 0.5631 3.4350 7.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5776 -125.7320 -141.2946 -4.5895 2.3556 -3.9144

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