GENERAL INFO

Title: 000265193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO
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: -823.797800453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0773 0.2131 -0.9524 1.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1141 -111.3087 -112.0807 -6.9536 -2.9493 0.9937

JOB |

Energies

Energy Value Units
SCF Done: -823.797841098 Eh
Zero-point correction 0.277958 Eh
Thermal correction to Energy 0.294072 Eh
Thermal correction to Enthalpy 0.295016 Eh
Thermal correction to Gibbs Free Energy 0.231736 Eh
Sum of electronic and zero-point Energies -823.519883 Eh
Sum of electronic and thermal Energies -823.503769 Eh
Sum of electronic and thermal Enthalpies -823.502825 Eh
Sum of electronic and thermal Free Energies -823.566105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1655 0.1754 -0.8514 1.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9978 -111.9377 -112.7352 -5.9274 -2.3379 0.1251

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