GENERAL INFO

Title: 000248254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO2
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: -938.145000824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2056 -0.4144 3.3259 5.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1472 -134.1858 -110.1851 2.4970 3.8732 -4.8993

JOB |

Energies

Energy Value Units
SCF Done: -938.144960183 Eh
Zero-point correction 0.307589 Eh
Thermal correction to Energy 0.325427 Eh
Thermal correction to Enthalpy 0.326371 Eh
Thermal correction to Gibbs Free Energy 0.261556 Eh
Sum of electronic and zero-point Energies -937.837372 Eh
Sum of electronic and thermal Energies -937.819534 Eh
Sum of electronic and thermal Enthalpies -937.818589 Eh
Sum of electronic and thermal Free Energies -937.883404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0426 3.5367 0.2668 5.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8656 -108.1299 -135.2732 -1.7480 -2.9680 0.7984

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