GENERAL INFO

Title: 000110590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94316
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: -898.982512779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2538 -4.5420 0.8201 4.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3063 -106.2687 -129.3413 -1.7633 -0.1245 -2.1518

JOB |

Energies

Energy Value Units
SCF Done: -898.982524378 Eh
Zero-point correction 0.281657 Eh
Thermal correction to Energy 0.299547 Eh
Thermal correction to Enthalpy 0.300491 Eh
Thermal correction to Gibbs Free Energy 0.233869 Eh
Sum of electronic and zero-point Energies -898.700867 Eh
Sum of electronic and thermal Energies -898.682977 Eh
Sum of electronic and thermal Enthalpies -898.682033 Eh
Sum of electronic and thermal Free Energies -898.748655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2863 4.5984 0.2729 4.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6500 -105.9934 -129.5204 -2.3728 0.5768 -0.7757

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