GENERAL INFO

Title: 000225644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H17NO
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: -1053.37537472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8083 -1.2018 -2.6642 3.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8326 -145.7972 -148.7753 0.5777 -9.7584 6.1472

JOB |

Energies

Energy Value Units
SCF Done: -1053.37540427 Eh
Zero-point correction 0.337056 Eh
Thermal correction to Energy 0.356607 Eh
Thermal correction to Enthalpy 0.357551 Eh
Thermal correction to Gibbs Free Energy 0.287715 Eh
Sum of electronic and zero-point Energies -1053.038349 Eh
Sum of electronic and thermal Energies -1053.018798 Eh
Sum of electronic and thermal Enthalpies -1053.017853 Eh
Sum of electronic and thermal Free Energies -1053.087689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8236 2.6154 -1.2830 3.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5434 -140.7349 -153.9656 -5.8232 7.1738 0.1536

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