GENERAL INFO

Title: 000213331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO2
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: -898.956152067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0394 1.3528 1.2379 1.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5865 -112.9027 -119.7582 4.6872 13.6191 0.7894

JOB |

Energies

Energy Value Units
SCF Done: -898.956185183 Eh
Zero-point correction 0.280672 Eh
Thermal correction to Energy 0.298519 Eh
Thermal correction to Enthalpy 0.299463 Eh
Thermal correction to Gibbs Free Energy 0.233650 Eh
Sum of electronic and zero-point Energies -898.675514 Eh
Sum of electronic and thermal Energies -898.657666 Eh
Sum of electronic and thermal Enthalpies -898.656722 Eh
Sum of electronic and thermal Free Energies -898.722535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2757 1.4670 1.0655 1.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5470 -113.6769 -123.1100 6.2383 12.5087 -1.6442

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