GENERAL INFO

Title: 000255920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156033
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: -823.800989221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0417 -3.2851 -2.3167 5.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0253 -109.5191 -121.7806 -16.2985 -13.5249 5.3652

JOB |

Energies

Energy Value Units
SCF Done: -823.801016791 Eh
Zero-point correction 0.276581 Eh
Thermal correction to Energy 0.292735 Eh
Thermal correction to Enthalpy 0.293679 Eh
Thermal correction to Gibbs Free Energy 0.231139 Eh
Sum of electronic and zero-point Energies -823.524436 Eh
Sum of electronic and thermal Energies -823.508282 Eh
Sum of electronic and thermal Enthalpies -823.507338 Eh
Sum of electronic and thermal Free Energies -823.569878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0782 -3.8954 0.8722 5.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5500 -107.1197 -124.2621 19.6034 -5.3367 0.9767

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