GENERAL INFO

Title: 000255082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H11N3O2
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: -1082.01245804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2962 -1.8808 -2.4672 3.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7979 -129.7249 -149.1104 -19.7695 -8.5760 -2.6761

JOB |

Energies

Energy Value Units
SCF Done: -1082.01243985 Eh
Zero-point correction 0.259190 Eh
Thermal correction to Energy 0.277212 Eh
Thermal correction to Enthalpy 0.278157 Eh
Thermal correction to Gibbs Free Energy 0.211911 Eh
Sum of electronic and zero-point Energies -1081.753250 Eh
Sum of electronic and thermal Energies -1081.735228 Eh
Sum of electronic and thermal Enthalpies -1081.734283 Eh
Sum of electronic and thermal Free Energies -1081.800529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3056 1.8365 -2.4991 3.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0862 -129.1203 -149.6963 -19.6957 8.5819 2.5514

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