GENERAL INFO

Title: 000298509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187465
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: -823.769409507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1707 -0.1415 -1.4850 1.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9775 -107.2819 -120.4473 -1.2722 -4.4937 -7.9392

JOB |

Energies

Energy Value Units
SCF Done: -823.769366271 Eh
Zero-point correction 0.276591 Eh
Thermal correction to Energy 0.293015 Eh
Thermal correction to Enthalpy 0.293960 Eh
Thermal correction to Gibbs Free Energy 0.230826 Eh
Sum of electronic and zero-point Energies -823.492776 Eh
Sum of electronic and thermal Energies -823.476351 Eh
Sum of electronic and thermal Enthalpies -823.475407 Eh
Sum of electronic and thermal Free Energies -823.538540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0917 0.6563 1.4043 1.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6001 -110.9777 -117.2671 0.9363 2.3492 -10.3702

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