GENERAL INFO

Title: 000260095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159756
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: -633.510463772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6141 -3.0015 -0.4495 3.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3851 -85.6749 -91.3009 12.8509 0.4402 1.7657

JOB |

Energies

Energy Value Units
SCF Done: -633.510478252 Eh
Zero-point correction 0.248165 Eh
Thermal correction to Energy 0.262028 Eh
Thermal correction to Enthalpy 0.262973 Eh
Thermal correction to Gibbs Free Energy 0.206586 Eh
Sum of electronic and zero-point Energies -633.262313 Eh
Sum of electronic and thermal Energies -633.248450 Eh
Sum of electronic and thermal Enthalpies -633.247506 Eh
Sum of electronic and thermal Free Energies -633.303892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5207 -3.0799 0.1319 3.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2353 -86.2338 -91.5987 -12.3717 -0.4210 -1.6993

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