GENERAL INFO

Title: 000280580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H17NO2
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: -1128.35575248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1304 0.7292 2.2143 2.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5188 -131.3846 -148.1027 -1.7345 1.5294 1.5689

JOB |

Energies

Energy Value Units
SCF Done: -1128.35573464 Eh
Zero-point correction 0.335165 Eh
Thermal correction to Energy 0.358853 Eh
Thermal correction to Enthalpy 0.359797 Eh
Thermal correction to Gibbs Free Energy 0.273099 Eh
Sum of electronic and zero-point Energies -1128.020570 Eh
Sum of electronic and thermal Energies -1127.996882 Eh
Sum of electronic and thermal Enthalpies -1127.995938 Eh
Sum of electronic and thermal Free Energies -1128.082636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3672 -0.0092 2.2003 2.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5914 -130.1201 -148.2801 -0.0969 2.0802 -0.0265

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