GENERAL INFO

Title: 000147720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 15 N 1 O 1
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: -1052.21747930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7824 -2.2979 0.0084 4.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1181 -121.8419 -157.8258 -13.2843 0.0394 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1052.21748766 Eh
Zero-point correction 0.315662 Eh
Thermal correction to Energy 0.333771 Eh
Thermal correction to Enthalpy 0.334715 Eh
Thermal correction to Gibbs Free Energy 0.269488 Eh
Sum of electronic and zero-point Energies -1051.901825 Eh
Sum of electronic and thermal Energies -1051.883717 Eh
Sum of electronic and thermal Enthalpies -1051.882773 Eh
Sum of electronic and thermal Free Energies -1051.947999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7415 2.3639 0.0084 4.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6346 -122.4625 -157.8256 -13.6210 -0.0357 -0.0002

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