GENERAL INFO

Title: 000298597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO
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: -633.511038604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5635 3.7960 0.2279 4.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0791 -101.1811 -84.3510 -11.5483 0.3304 -5.2042

JOB |

Energies

Energy Value Units
SCF Done: -633.511019954 Eh
Zero-point correction 0.248630 Eh
Thermal correction to Energy 0.262199 Eh
Thermal correction to Enthalpy 0.263143 Eh
Thermal correction to Gibbs Free Energy 0.207721 Eh
Sum of electronic and zero-point Energies -633.262390 Eh
Sum of electronic and thermal Energies -633.248821 Eh
Sum of electronic and thermal Enthalpies -633.247877 Eh
Sum of electronic and thermal Free Energies -633.303299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5187 -3.7504 0.7880 4.5858

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2878 -102.8449 -83.0337 10.5339 -3.2604 -0.0462

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