GENERAL INFO

Title: 000233016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO2
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: -1014.31848183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0084 0.3303 -3.4130 4.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2588 -126.9187 -137.6551 -5.3978 5.4276 9.7394

JOB |

Energies

Energy Value Units
SCF Done: -1014.31848225 Eh
Zero-point correction 0.322466 Eh
Thermal correction to Energy 0.341773 Eh
Thermal correction to Enthalpy 0.342718 Eh
Thermal correction to Gibbs Free Energy 0.270872 Eh
Sum of electronic and zero-point Energies -1013.996016 Eh
Sum of electronic and thermal Energies -1013.976709 Eh
Sum of electronic and thermal Enthalpies -1013.975765 Eh
Sum of electronic and thermal Free Energies -1014.047610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3811 -0.4648 -3.0262 4.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9445 -120.9937 -143.7141 -1.6306 6.4436 2.3952

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