GENERAL INFO

Title: 000085307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54369
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: -708.441722062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3375 0.8132 -0.0826 0.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2389 -92.5487 -104.4509 1.0018 0.2590 -0.1952

JOB |

Energies

Energy Value Units
SCF Done: -708.441723276 Eh
Zero-point correction 0.236209 Eh
Thermal correction to Energy 0.250903 Eh
Thermal correction to Enthalpy 0.251847 Eh
Thermal correction to Gibbs Free Energy 0.191899 Eh
Sum of electronic and zero-point Energies -708.205515 Eh
Sum of electronic and thermal Energies -708.190820 Eh
Sum of electronic and thermal Enthalpies -708.189876 Eh
Sum of electronic and thermal Free Energies -708.249824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3419 0.8127 0.0687 0.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2570 -92.5689 -104.4524 -1.1410 0.3567 -0.0245

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