GENERAL INFO

Title: 000284998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO6
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: -1316.00889546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8008 6.3006 -0.6752 6.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3967 -169.1668 -159.1532 3.8775 -6.2425 3.6853

JOB |

Energies

Energy Value Units
SCF Done: -1316.00888664 Eh
Zero-point correction 0.356549 Eh
Thermal correction to Energy 0.383375 Eh
Thermal correction to Enthalpy 0.384319 Eh
Thermal correction to Gibbs Free Energy 0.298452 Eh
Sum of electronic and zero-point Energies -1315.652338 Eh
Sum of electronic and thermal Energies -1315.625512 Eh
Sum of electronic and thermal Enthalpies -1315.624568 Eh
Sum of electronic and thermal Free Energies -1315.710434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8119 -6.3293 0.2231 6.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5484 -171.9142 -158.5565 -3.8102 6.3076 2.9486

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