GENERAL INFO

Title: 000143647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -782.381189864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7261 1.2874 -1.6047 7.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4960 -108.2826 -107.6923 -2.6676 5.0268 0.1443

JOB |

Energies

Energy Value Units
SCF Done: -782.381150526 Eh
Zero-point correction 0.220067 Eh
Thermal correction to Energy 0.234552 Eh
Thermal correction to Enthalpy 0.235496 Eh
Thermal correction to Gibbs Free Energy 0.177726 Eh
Sum of electronic and zero-point Energies -782.161084 Eh
Sum of electronic and thermal Energies -782.146599 Eh
Sum of electronic and thermal Enthalpies -782.145655 Eh
Sum of electronic and thermal Free Energies -782.203425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7834 -1.8278 0.0458 7.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6563 -108.3825 -107.9012 3.6803 -0.1520 -0.0748

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