GENERAL INFO

Title: 000220770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133168
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: -632.339757992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0785 -1.8090 -0.1214 4.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5003 -79.9669 -87.5514 -8.0467 -2.8047 -1.4889

JOB |

Energies

Energy Value Units
SCF Done: -632.339781687 Eh
Zero-point correction 0.225429 Eh
Thermal correction to Energy 0.238913 Eh
Thermal correction to Enthalpy 0.239857 Eh
Thermal correction to Gibbs Free Energy 0.184626 Eh
Sum of electronic and zero-point Energies -632.114353 Eh
Sum of electronic and thermal Energies -632.100869 Eh
Sum of electronic and thermal Enthalpies -632.099925 Eh
Sum of electronic and thermal Free Energies -632.155155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1345 1.6652 -0.2335 4.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0764 -79.2742 -87.7199 -7.0065 3.2339 1.1516

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