GENERAL INFO

Title: 000243496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147670
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: -1088.19830116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9755 1.4124 -1.9375 3.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6540 -131.8869 -143.9435 -9.4441 -0.4244 3.2751

JOB |

Energies

Energy Value Units
SCF Done: -1088.19827647 Eh
Zero-point correction 0.300182 Eh
Thermal correction to Energy 0.321274 Eh
Thermal correction to Enthalpy 0.322218 Eh
Thermal correction to Gibbs Free Energy 0.245057 Eh
Sum of electronic and zero-point Energies -1087.898094 Eh
Sum of electronic and thermal Energies -1087.877003 Eh
Sum of electronic and thermal Enthalpies -1087.876059 Eh
Sum of electronic and thermal Free Energies -1087.953220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1154 1.1555 1.9601 3.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4956 -131.5036 -145.1037 9.0951 -1.7249 -2.6140

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