GENERAL INFO

Title: 000246611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151595
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: -747.666693282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3245 -3.1329 -0.8640 3.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3856 -102.7653 -103.6550 2.1143 2.1459 -3.6006

JOB |

Energies

Energy Value Units
SCF Done: -747.666701049 Eh
Zero-point correction 0.263406 Eh
Thermal correction to Energy 0.279573 Eh
Thermal correction to Enthalpy 0.280518 Eh
Thermal correction to Gibbs Free Energy 0.218156 Eh
Sum of electronic and zero-point Energies -747.403295 Eh
Sum of electronic and thermal Energies -747.387128 Eh
Sum of electronic and thermal Enthalpies -747.386183 Eh
Sum of electronic and thermal Free Energies -747.448545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1412 3.2662 0.8443 3.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6990 -102.4680 -103.6780 -1.4153 -2.7630 -3.7227

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