GENERAL INFO

Title: 000299279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188185
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: -747.688616659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3837 1.5444 0.1261 1.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0671 -99.3319 -110.8641 -2.9360 0.9622 1.7987

JOB |

Energies

Energy Value Units
SCF Done: -747.688619917 Eh
Zero-point correction 0.265808 Eh
Thermal correction to Energy 0.281106 Eh
Thermal correction to Enthalpy 0.282050 Eh
Thermal correction to Gibbs Free Energy 0.221912 Eh
Sum of electronic and zero-point Energies -747.422812 Eh
Sum of electronic and thermal Energies -747.407514 Eh
Sum of electronic and thermal Enthalpies -747.406570 Eh
Sum of electronic and thermal Free Energies -747.466708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4213 1.5339 -0.1328 1.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2884 -99.5679 -110.8535 3.4742 0.7190 -1.8840

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