GENERAL INFO

Title: 000247846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O2
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: -1069.57478798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2895 -4.3853 -0.7786 4.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2748 -137.6145 -146.1362 11.9593 4.3474 4.9600

JOB |

Energies

Energy Value Units
SCF Done: -1069.57476557 Eh
Zero-point correction 0.337294 Eh
Thermal correction to Energy 0.358236 Eh
Thermal correction to Enthalpy 0.359180 Eh
Thermal correction to Gibbs Free Energy 0.283948 Eh
Sum of electronic and zero-point Energies -1069.237471 Eh
Sum of electronic and thermal Energies -1069.216530 Eh
Sum of electronic and thermal Enthalpies -1069.215585 Eh
Sum of electronic and thermal Free Energies -1069.290818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4744 -1.1029 0.5060 4.6360

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6978 -143.5554 -147.2576 -8.4128 -2.7414 2.3188

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