GENERAL INFO

Title: 000227773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO
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: -708.429468182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5042 4.2019 -0.2728 6.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7052 -92.9407 -107.7889 -0.7853 -0.1057 -1.1573

JOB |

Energies

Energy Value Units
SCF Done: -708.429464152 Eh
Zero-point correction 0.237182 Eh
Thermal correction to Energy 0.251943 Eh
Thermal correction to Enthalpy 0.252887 Eh
Thermal correction to Gibbs Free Energy 0.193119 Eh
Sum of electronic and zero-point Energies -708.192282 Eh
Sum of electronic and thermal Energies -708.177521 Eh
Sum of electronic and thermal Enthalpies -708.176577 Eh
Sum of electronic and thermal Free Energies -708.236345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5197 -4.1896 0.0907 6.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5003 -93.0539 -107.8875 -1.3754 0.3402 0.1224

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