GENERAL INFO

Title: 000252791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158899
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: -747.721393873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2317 1.0450 -3.2982 3.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2774 -94.1866 -110.4287 7.5158 -15.8684 3.8193

JOB |

Energies

Energy Value Units
SCF Done: -747.721377896 Eh
Zero-point correction 0.266390 Eh
Thermal correction to Energy 0.281858 Eh
Thermal correction to Enthalpy 0.282802 Eh
Thermal correction to Gibbs Free Energy 0.220971 Eh
Sum of electronic and zero-point Energies -747.454988 Eh
Sum of electronic and thermal Energies -747.439520 Eh
Sum of electronic and thermal Enthalpies -747.438576 Eh
Sum of electronic and thermal Free Energies -747.500407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3100 0.4693 3.3989 3.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6602 -93.2362 -110.5850 -4.5479 -16.3409 -0.7372

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