GENERAL INFO

Title: 000278649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO
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: -709.622330783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8158 1.7888 -1.3286 5.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7465 -91.8977 -104.8646 1.0171 3.5899 -3.5148

JOB |

Energies

Energy Value Units
SCF Done: -709.622336922 Eh
Zero-point correction 0.260147 Eh
Thermal correction to Energy 0.275094 Eh
Thermal correction to Enthalpy 0.276038 Eh
Thermal correction to Gibbs Free Energy 0.214913 Eh
Sum of electronic and zero-point Energies -709.362190 Eh
Sum of electronic and thermal Energies -709.347243 Eh
Sum of electronic and thermal Enthalpies -709.346299 Eh
Sum of electronic and thermal Free Energies -709.407423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7834 -2.2402 -0.5104 5.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4861 -91.1338 -105.6869 -0.5228 -3.2057 -1.9499

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