GENERAL INFO

Title: 000285807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15N3O3
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: -1197.49277105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1922 -0.2079 0.9961 6.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8767 -135.7639 -154.8016 6.0476 -10.6369 0.2762

JOB |

Energies

Energy Value Units
SCF Done: -1197.49278098 Eh
Zero-point correction 0.309301 Eh
Thermal correction to Energy 0.332247 Eh
Thermal correction to Enthalpy 0.333191 Eh
Thermal correction to Gibbs Free Energy 0.251658 Eh
Sum of electronic and zero-point Energies -1197.183480 Eh
Sum of electronic and thermal Energies -1197.160534 Eh
Sum of electronic and thermal Enthalpies -1197.159590 Eh
Sum of electronic and thermal Free Energies -1197.241123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1083 0.7612 -1.2220 6.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7559 -135.2353 -154.2888 0.0002 8.8706 -1.4270

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