GENERAL INFO

Title: 000078483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53105
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: -745.535635730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4916 0.2574 2.8297 3.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9972 -87.4288 -100.6303 0.8458 0.3034 -5.7136

JOB |

Energies

Energy Value Units
SCF Done: -745.535604107 Eh
Zero-point correction 0.235212 Eh
Thermal correction to Energy 0.249470 Eh
Thermal correction to Enthalpy 0.250414 Eh
Thermal correction to Gibbs Free Energy 0.192746 Eh
Sum of electronic and zero-point Energies -745.300392 Eh
Sum of electronic and thermal Energies -745.286134 Eh
Sum of electronic and thermal Enthalpies -745.285190 Eh
Sum of electronic and thermal Free Energies -745.342858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3177 -0.2260 2.9172 3.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3713 -87.5505 -100.3295 0.3846 -0.1450 5.8380

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