GENERAL INFO

Title: 000230510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19NO2
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: -1091.58003621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6522 0.8977 1.0778 2.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5705 -142.2444 -142.0495 1.8787 -12.9388 -1.2470

JOB |

Energies

Energy Value Units
SCF Done: -1091.58009544 Eh
Zero-point correction 0.353979 Eh
Thermal correction to Energy 0.375614 Eh
Thermal correction to Enthalpy 0.376558 Eh
Thermal correction to Gibbs Free Energy 0.302612 Eh
Sum of electronic and zero-point Energies -1091.226116 Eh
Sum of electronic and thermal Energies -1091.204481 Eh
Sum of electronic and thermal Enthalpies -1091.203537 Eh
Sum of electronic and thermal Free Energies -1091.277484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6357 -0.6758 -1.2505 2.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6208 -142.0727 -143.1351 -3.6041 12.0473 -0.9536

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