GENERAL INFO

Title: 000296731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189524
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: -785.720233655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8056 -1.9048 2.8687 4.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7691 -100.8484 -112.0391 1.0817 -2.2858 3.6053

JOB |

Energies

Energy Value Units
SCF Done: -785.720223935 Eh
Zero-point correction 0.271978 Eh
Thermal correction to Energy 0.287646 Eh
Thermal correction to Enthalpy 0.288591 Eh
Thermal correction to Gibbs Free Energy 0.226631 Eh
Sum of electronic and zero-point Energies -785.448246 Eh
Sum of electronic and thermal Energies -785.432577 Eh
Sum of electronic and thermal Enthalpies -785.431633 Eh
Sum of electronic and thermal Free Energies -785.493593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8160 -1.9452 -2.8310 4.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9261 -102.3145 -110.5238 -1.9215 -2.1399 -5.0891

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