GENERAL INFO

Title: 000261832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168895
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: -633.494987724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4706 1.1045 3.8183 5.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5866 -87.9363 -92.7258 10.6645 11.3653 1.4421

JOB |

Energies

Energy Value Units
SCF Done: -633.495006035 Eh
Zero-point correction 0.243262 Eh
Thermal correction to Energy 0.258510 Eh
Thermal correction to Enthalpy 0.259454 Eh
Thermal correction to Gibbs Free Energy 0.200154 Eh
Sum of electronic and zero-point Energies -633.251744 Eh
Sum of electronic and thermal Energies -633.236496 Eh
Sum of electronic and thermal Enthalpies -633.235552 Eh
Sum of electronic and thermal Free Energies -633.294852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5186 0.9408 3.8182 5.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7273 -88.6517 -92.2911 10.3398 12.1403 1.2998

Report data Creative Commons License
This HTML file Creative Commons License