GENERAL INFO

Title: 000080579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -745.529990350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5669 -2.3581 -1.4986 3.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6953 -100.4536 -99.5308 18.4349 7.2499 -1.6645

JOB |

Energies

Energy Value Units
SCF Done: -745.529985321 Eh
Zero-point correction 0.235050 Eh
Thermal correction to Energy 0.250132 Eh
Thermal correction to Enthalpy 0.251077 Eh
Thermal correction to Gibbs Free Energy 0.190609 Eh
Sum of electronic and zero-point Energies -745.294936 Eh
Sum of electronic and thermal Energies -745.279853 Eh
Sum of electronic and thermal Enthalpies -745.278909 Eh
Sum of electronic and thermal Free Energies -745.339376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5924 2.1051 1.8147 3.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8379 -99.6471 -100.3925 -16.9391 -9.3179 -1.8878

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