GENERAL INFO

Title: 000268300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164507
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: -633.553530863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1188 1.0552 -0.0458 4.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1594 -75.9187 -92.1608 -6.1076 0.2357 -0.4463

JOB |

Energies

Energy Value Units
SCF Done: -633.553522914 Eh
Zero-point correction 0.247324 Eh
Thermal correction to Energy 0.261758 Eh
Thermal correction to Enthalpy 0.262702 Eh
Thermal correction to Gibbs Free Energy 0.206876 Eh
Sum of electronic and zero-point Energies -633.306199 Eh
Sum of electronic and thermal Energies -633.291765 Eh
Sum of electronic and thermal Enthalpies -633.290821 Eh
Sum of electronic and thermal Free Energies -633.346647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1409 0.9659 0.0016 4.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2483 -75.6894 -92.1728 5.7308 0.0061 -0.0027

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