GENERAL INFO

Title: 000259196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO
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: -747.668409491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6581 0.2608 0.0218 2.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6605 -97.6479 -109.3930 6.7446 -3.2502 -8.1741

JOB |

Energies

Energy Value Units
SCF Done: -747.668395740 Eh
Zero-point correction 0.265743 Eh
Thermal correction to Energy 0.280268 Eh
Thermal correction to Enthalpy 0.281212 Eh
Thermal correction to Gibbs Free Energy 0.223247 Eh
Sum of electronic and zero-point Energies -747.402653 Eh
Sum of electronic and thermal Energies -747.388128 Eh
Sum of electronic and thermal Enthalpies -747.387184 Eh
Sum of electronic and thermal Free Energies -747.445149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6567 0.2502 -0.1011 2.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8222 -93.6166 -113.5488 -7.3529 0.2780 0.7324

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