GENERAL INFO

Title: 000269046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H15NO2
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: -1127.26330377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6048 -0.6258 -0.8261 2.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4339 -138.2341 -157.9540 1.3487 1.6890 7.4565

JOB |

Energies

Energy Value Units
SCF Done: -1127.26328964 Eh
Zero-point correction 0.317154 Eh
Thermal correction to Energy 0.336303 Eh
Thermal correction to Enthalpy 0.337247 Eh
Thermal correction to Gibbs Free Energy 0.268221 Eh
Sum of electronic and zero-point Energies -1126.946136 Eh
Sum of electronic and thermal Energies -1126.926987 Eh
Sum of electronic and thermal Enthalpies -1126.926043 Eh
Sum of electronic and thermal Free Energies -1126.995068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6094 -0.8651 0.5496 2.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1321 -135.7018 -160.4639 -1.9507 1.3816 0.7913

Report data Creative Commons License
This HTML file Creative Commons License