GENERAL INFO

Title: 000118006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 1
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: -708.394452553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6371 1.8245 -1.4853 2.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7447 -107.5967 -99.0845 -7.8069 0.6894 4.8396

JOB |

Energies

Energy Value Units
SCF Done: -708.394401663 Eh
Zero-point correction 0.235114 Eh
Thermal correction to Energy 0.250185 Eh
Thermal correction to Enthalpy 0.251129 Eh
Thermal correction to Gibbs Free Energy 0.190569 Eh
Sum of electronic and zero-point Energies -708.159288 Eh
Sum of electronic and thermal Energies -708.144217 Eh
Sum of electronic and thermal Enthalpies -708.143273 Eh
Sum of electronic and thermal Free Energies -708.203833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6987 -1.8706 1.3529 2.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5533 -108.2056 -98.6803 7.2938 0.2734 4.5706

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