GENERAL INFO

Title: 000292403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO
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: -632.316481763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9339 -2.9462 0.1105 3.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0838 -80.9705 -85.1569 -4.9548 -5.1445 1.2327

JOB |

Energies

Energy Value Units
SCF Done: -632.316453203 Eh
Zero-point correction 0.225941 Eh
Thermal correction to Energy 0.239302 Eh
Thermal correction to Enthalpy 0.240246 Eh
Thermal correction to Gibbs Free Energy 0.184876 Eh
Sum of electronic and zero-point Energies -632.090513 Eh
Sum of electronic and thermal Energies -632.077151 Eh
Sum of electronic and thermal Enthalpies -632.076207 Eh
Sum of electronic and thermal Free Energies -632.131578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1389 -2.7875 -0.7054 3.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2483 -79.9480 -85.9763 6.1612 -3.2585 -0.0291

Report data Creative Commons License
This HTML file Creative Commons License