GENERAL INFO

Title: 000145139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 2 O 2
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: -1069.52277248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6128 4.0901 -2.7152 5.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0098 -150.1748 -145.4165 3.7065 -0.7785 4.3033

JOB |

Energies

Energy Value Units
SCF Done: -1069.52276518 Eh
Zero-point correction 0.333335 Eh
Thermal correction to Energy 0.354035 Eh
Thermal correction to Enthalpy 0.354980 Eh
Thermal correction to Gibbs Free Energy 0.280787 Eh
Sum of electronic and zero-point Energies -1069.189430 Eh
Sum of electronic and thermal Energies -1069.168730 Eh
Sum of electronic and thermal Enthalpies -1069.167785 Eh
Sum of electronic and thermal Free Energies -1069.241979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6312 -4.9017 0.1407 5.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8075 -151.3665 -143.0270 3.6849 -0.4332 1.6097

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