GENERAL INFO

Title: 000257994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO
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: -785.688843100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1044 2.1465 0.9584 5.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7148 -101.0549 -113.3661 -6.1955 -0.8864 -2.2592

JOB |

Energies

Energy Value Units
SCF Done: -785.688833553 Eh
Zero-point correction 0.267757 Eh
Thermal correction to Energy 0.284603 Eh
Thermal correction to Enthalpy 0.285547 Eh
Thermal correction to Gibbs Free Energy 0.220233 Eh
Sum of electronic and zero-point Energies -785.421076 Eh
Sum of electronic and thermal Energies -785.404231 Eh
Sum of electronic and thermal Enthalpies -785.403286 Eh
Sum of electronic and thermal Free Energies -785.468600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1005 2.2299 0.7694 5.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2682 -101.3874 -113.2536 -7.2963 0.0933 -2.4759

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