GENERAL INFO

Title: 000280875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15NO
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: -937.922187531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6550 3.8030 -0.1655 3.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7898 -128.9943 -131.6451 2.1435 -5.9357 1.1073

JOB |

Energies

Energy Value Units
SCF Done: -937.922175794 Eh
Zero-point correction 0.294647 Eh
Thermal correction to Energy 0.312605 Eh
Thermal correction to Enthalpy 0.313549 Eh
Thermal correction to Gibbs Free Energy 0.246384 Eh
Sum of electronic and zero-point Energies -937.627529 Eh
Sum of electronic and thermal Energies -937.609571 Eh
Sum of electronic and thermal Enthalpies -937.608627 Eh
Sum of electronic and thermal Free Energies -937.675792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5370 3.8214 0.1678 3.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9856 -129.2688 -132.3296 -1.6389 -4.3853 -1.3797

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