GENERAL INFO

Title: 000220429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21NO2
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: -1130.81833334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9352 3.6364 -0.8426 4.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6964 -171.1357 -149.8940 9.2825 -3.2791 -4.0641

JOB |

Energies

Energy Value Units
SCF Done: -1130.81834075 Eh
Zero-point correction 0.380144 Eh
Thermal correction to Energy 0.404528 Eh
Thermal correction to Enthalpy 0.405472 Eh
Thermal correction to Gibbs Free Energy 0.321552 Eh
Sum of electronic and zero-point Energies -1130.438197 Eh
Sum of electronic and thermal Energies -1130.413813 Eh
Sum of electronic and thermal Enthalpies -1130.412869 Eh
Sum of electronic and thermal Free Energies -1130.496789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5746 3.9448 -0.5909 4.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2965 -172.9691 -150.0529 4.2069 -4.7039 -4.6987

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