GENERAL INFO

Title: 000124917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90529
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: -745.542200400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8478 -3.9163 0.1891 7.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6602 -98.5831 -102.5236 -24.2041 2.1910 -0.9959

JOB |

Energies

Energy Value Units
SCF Done: -745.542198565 Eh
Zero-point correction 0.235712 Eh
Thermal correction to Energy 0.250315 Eh
Thermal correction to Enthalpy 0.251259 Eh
Thermal correction to Gibbs Free Energy 0.194255 Eh
Sum of electronic and zero-point Energies -745.306486 Eh
Sum of electronic and thermal Energies -745.291884 Eh
Sum of electronic and thermal Enthalpies -745.290940 Eh
Sum of electronic and thermal Free Energies -745.347944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6560 4.1847 0.2571 7.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9761 -100.6215 -102.5252 -23.7972 -2.6086 0.7748

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