GENERAL INFO

Title: 000067273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 O 2
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: -898.982965809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6362 -5.1738 0.0350 5.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8419 -105.2444 -130.3701 2.6953 -0.0766 0.3587

JOB |

Energies

Energy Value Units
SCF Done: -898.982964723 Eh
Zero-point correction 0.282227 Eh
Thermal correction to Energy 0.299590 Eh
Thermal correction to Enthalpy 0.300534 Eh
Thermal correction to Gibbs Free Energy 0.236563 Eh
Sum of electronic and zero-point Energies -898.700738 Eh
Sum of electronic and thermal Energies -898.683375 Eh
Sum of electronic and thermal Enthalpies -898.682430 Eh
Sum of electronic and thermal Free Energies -898.746401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6213 5.1815 0.0117 5.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5497 -105.7753 -130.3653 2.5487 -0.0011 0.0450

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