GENERAL INFO

Title: 000260318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159597
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: -633.503375623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0559 4.1531 1.5735 4.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7561 -87.8878 -90.4942 -4.6479 -3.3186 -3.5749

JOB |

Energies

Energy Value Units
SCF Done: -633.503383066 Eh
Zero-point correction 0.247946 Eh
Thermal correction to Energy 0.260840 Eh
Thermal correction to Enthalpy 0.261784 Eh
Thermal correction to Gibbs Free Energy 0.208519 Eh
Sum of electronic and zero-point Energies -633.255437 Eh
Sum of electronic and thermal Energies -633.242543 Eh
Sum of electronic and thermal Enthalpies -633.241599 Eh
Sum of electronic and thermal Free Energies -633.294864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0887 4.1037 1.6969 4.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7578 -88.3353 -90.5889 -4.1466 -3.4578 -3.5868

Report data Creative Commons License
This HTML file Creative Commons License