GENERAL INFO

Title: 000224427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO
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: -785.777191525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7903 -0.3464 1.8086 5.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5445 -101.3871 -107.6067 -7.3268 10.8344 -4.0402

JOB |

Energies

Energy Value Units
SCF Done: -785.777191659 Eh
Zero-point correction 0.272593 Eh
Thermal correction to Energy 0.288306 Eh
Thermal correction to Enthalpy 0.289250 Eh
Thermal correction to Gibbs Free Energy 0.227806 Eh
Sum of electronic and zero-point Energies -785.504599 Eh
Sum of electronic and thermal Energies -785.488886 Eh
Sum of electronic and thermal Enthalpies -785.487942 Eh
Sum of electronic and thermal Free Energies -785.549385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7114 1.8253 -0.8988 5.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3817 -102.3282 -108.5229 15.6540 -1.3033 2.0272

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