GENERAL INFO

Title: 000247124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151175
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: -823.791795395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9663 1.6889 -1.9681 3.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5096 -113.3863 -110.6073 7.0493 -13.9053 -1.0893

JOB |

Energies

Energy Value Units
SCF Done: -823.791781036 Eh
Zero-point correction 0.277049 Eh
Thermal correction to Energy 0.293744 Eh
Thermal correction to Enthalpy 0.294688 Eh
Thermal correction to Gibbs Free Energy 0.230415 Eh
Sum of electronic and zero-point Energies -823.514732 Eh
Sum of electronic and thermal Energies -823.498037 Eh
Sum of electronic and thermal Enthalpies -823.497093 Eh
Sum of electronic and thermal Free Energies -823.561366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0222 -2.4884 0.4481 3.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3627 -110.8721 -113.7181 14.8378 1.6426 1.1201

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