GENERAL INFO

Title: 000184682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 1 O 1
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: -939.191179697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7544 -3.5890 0.3016 4.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6397 -124.7448 -136.9012 4.4486 -4.1531 0.2933

JOB |

Energies

Energy Value Units
SCF Done: -939.191186153 Eh
Zero-point correction 0.320370 Eh
Thermal correction to Energy 0.337734 Eh
Thermal correction to Enthalpy 0.338678 Eh
Thermal correction to Gibbs Free Energy 0.275494 Eh
Sum of electronic and zero-point Energies -938.870816 Eh
Sum of electronic and thermal Energies -938.853452 Eh
Sum of electronic and thermal Enthalpies -938.852508 Eh
Sum of electronic and thermal Free Energies -938.915692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6966 -3.6185 -0.2796 4.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8060 -125.3336 -136.9707 -4.0004 -3.9987 -0.5721

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