GENERAL INFO

Title: 000270699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO
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: -594.279091745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2291 -2.5065 0.2960 5.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2366 -71.0817 -83.7665 -1.5142 -0.1939 -0.7487

JOB |

Energies

Energy Value Units
SCF Done: -594.279078334 Eh
Zero-point correction 0.223650 Eh
Thermal correction to Energy 0.234650 Eh
Thermal correction to Enthalpy 0.235594 Eh
Thermal correction to Gibbs Free Energy 0.187012 Eh
Sum of electronic and zero-point Energies -594.055428 Eh
Sum of electronic and thermal Energies -594.044428 Eh
Sum of electronic and thermal Enthalpies -594.043484 Eh
Sum of electronic and thermal Free Energies -594.092066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2830 -2.3922 -0.2848 5.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6914 -71.3562 -83.7805 1.5339 -0.1695 0.6010

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