GENERAL INFO

Title: 000279423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N3O2
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: -1123.69476440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8264 -2.1541 -5.2008 6.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7880 -134.9303 -150.2575 1.3881 14.5448 5.1220

JOB |

Energies

Energy Value Units
SCF Done: -1123.69477061 Eh
Zero-point correction 0.332139 Eh
Thermal correction to Energy 0.353654 Eh
Thermal correction to Enthalpy 0.354598 Eh
Thermal correction to Gibbs Free Energy 0.279450 Eh
Sum of electronic and zero-point Energies -1123.362631 Eh
Sum of electronic and thermal Energies -1123.341117 Eh
Sum of electronic and thermal Enthalpies -1123.340172 Eh
Sum of electronic and thermal Free Energies -1123.415320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6736 -3.2510 -4.7190 6.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1561 -133.0901 -152.1654 3.3157 12.7371 3.2538

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