GENERAL INFO

Title: 000266004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O3
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: -1144.67195285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5664 1.4390 -3.2048 4.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9220 -143.1551 -150.7173 -10.8010 -10.3866 7.5005

JOB |

Energies

Energy Value Units
SCF Done: -1144.67193155 Eh
Zero-point correction 0.340591 Eh
Thermal correction to Energy 0.362549 Eh
Thermal correction to Enthalpy 0.363493 Eh
Thermal correction to Gibbs Free Energy 0.285159 Eh
Sum of electronic and zero-point Energies -1144.331341 Eh
Sum of electronic and thermal Energies -1144.309382 Eh
Sum of electronic and thermal Enthalpies -1144.308438 Eh
Sum of electronic and thermal Free Energies -1144.386772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7217 0.4375 -3.3660 4.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2515 -149.9046 -151.7453 2.9830 11.5869 0.2004

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