GENERAL INFO

Title: 000288043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N2O2
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: -1070.81847819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3851 -0.0991 1.2895 6.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3939 -132.3738 -150.7749 -12.4853 -0.5180 6.9179

JOB |

Energies

Energy Value Units
SCF Done: -1070.81849377 Eh
Zero-point correction 0.360004 Eh
Thermal correction to Energy 0.382111 Eh
Thermal correction to Enthalpy 0.383055 Eh
Thermal correction to Gibbs Free Energy 0.307352 Eh
Sum of electronic and zero-point Energies -1070.458490 Eh
Sum of electronic and thermal Energies -1070.436383 Eh
Sum of electronic and thermal Enthalpies -1070.435439 Eh
Sum of electronic and thermal Free Energies -1070.511141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3586 0.2416 -1.3963 6.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3301 -132.6389 -151.1512 11.6667 0.3203 6.4017

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