GENERAL INFO

Title: 000298799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18N2O
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: -1108.57107739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4203 3.2967 0.1516 3.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9353 -160.2546 -152.1415 2.7408 0.0905 0.8268

JOB |

Energies

Energy Value Units
SCF Done: -1108.57104237 Eh
Zero-point correction 0.350314 Eh
Thermal correction to Energy 0.371442 Eh
Thermal correction to Enthalpy 0.372386 Eh
Thermal correction to Gibbs Free Energy 0.299620 Eh
Sum of electronic and zero-point Energies -1108.220728 Eh
Sum of electronic and thermal Energies -1108.199601 Eh
Sum of electronic and thermal Enthalpies -1108.198657 Eh
Sum of electronic and thermal Free Energies -1108.271423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4509 3.2647 -0.4517 3.3265

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9756 -159.8349 -152.7613 3.0042 -0.0088 2.4788

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