GENERAL INFO

Title: 000288894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15N3O2
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: -1122.38171908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8439 -0.2779 4.2630 5.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2961 -139.6430 -158.5312 0.1849 4.4666 4.5939

JOB |

Energies

Energy Value Units
SCF Done: -1122.38160015 Eh
Zero-point correction 0.308248 Eh
Thermal correction to Energy 0.329061 Eh
Thermal correction to Enthalpy 0.330005 Eh
Thermal correction to Gibbs Free Energy 0.255129 Eh
Sum of electronic and zero-point Energies -1122.073352 Eh
Sum of electronic and thermal Energies -1122.052539 Eh
Sum of electronic and thermal Enthalpies -1122.051595 Eh
Sum of electronic and thermal Free Energies -1122.126471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7234 1.2004 4.2093 5.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7078 -141.6382 -155.8861 -1.8278 -5.3787 -7.1185

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